SDF/Mol File of Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate (C26H21ClN6O3)
Identification of Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Chemical Compound
![2D chemical structure image of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate](http://static.molinstincts.com/compound_common/benzyl-4-4-chlorophenyl-2-oxo-6-4-pyridin-3-yl-1H-1-2-3-triazol-1-yl-2D-structure-CT1060629371.png)
| Chemical Formula | C26H21ClN6O3 |
|---|---|
| Molecular Weight | 500.93634 g/mol |
| IUPAC Name | benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| SMILES String | Clc1ccc(cc1)C2NC(=O)NC(=C2C(=O)OCc3ccccc3)Cn4cc(nn4)c5cccnc5 |
| InChI | InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35) |
| InChIKey | UXQWJFDXHJFLHX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate](http://static.molinstincts.com/compound_3d/benzyl-4-4-chlorophenyl-2-oxo-6-4-pyridin-3-yl-1H-1-2-3-triazol-1-yl-3D-structure-CT1060629371.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Molecule
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Chemical structure of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is available in chemical structure page of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
The molecular weight of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is available in molecular weight page of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
The chemical formula of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is given in chemical formula page of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is:
InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35)
It can provide a standard way to encode the molecular information of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate is:
InChIKey=UXQWJFDXHJFLHX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
The benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate including the registry numbers are listed below, if available:
None available.
Benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate Identification Summary Frequently Asked Questions (FAQs)
| What’s the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate formula? |
|---|
| C26H21ClN6O3 |
| How many atoms and what elements are included in the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate molecule? |
| 57 atom(s) - 21 Hydrogen atom(s), 26 Carbon atom(s), 6 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate structure? |
| 61 bond(s) - 40 non-H bond(s), 26 multiple bond(s), 8 rotatable bond(s), 3 double bond(s), 23 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 ester(s) (aliphatic), 1 urea (-thio) derivative(s), 1 Triazole(s), and 1 Pyridine(s) |
| What’s the benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate’s molar mass? |
| 500.93634 g/mol |
| What’s the SMILES structure of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate? |
| Clc1ccc(cc1)C2NC(=O)NC(=C2C(=O)OCc3ccccc3)Cn4cc(nn4)c5cccnc5 |
| What’s the InChI code of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate? |
| InChI=1S/C26H21ClN6O3/c27-20-10-8-18(9-11-20)24-23(25(34)36-16-17-5-2-1-3-6-17)22(29-26(35)30-24)15-33-14-21(31-32-33)19-7-4-12-28-13-19/h1-14,24H,15-16H2,(H2,29,30,35) |
| What’s the InChIKey format of benzyl 4-(4-chlorophenyl)-2-oxo-6-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate? |
| UXQWJFDXHJFLHX-UHFFFAOYSA-N |
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