SDF/Mol File of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine (C23H22N6O)
Identification of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Chemical Compound
![2D chemical structure image of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine](http://static.molinstincts.com/compound_common/1-3-methylphenyl-4-4-1-2-4-triazolo-4-3-a-pyrimidin-3-yl-phenyl-2D-structure-CT1060631289.png)
| Chemical Formula | C23H22N6O |
|---|---|
| Molecular Weight | 398.46038 g/mol |
| IUPAC Name | 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine |
| SMILES String | Cc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)c4nnc5ncccn45 |
| InChI | InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3 |
| InChIKey | RCRDYHHXUKNEOL-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine](http://static.molinstincts.com/compound_3d/1-3-methylphenyl-4-4-1-2-4-triazolo-4-3-a-pyrimidin-3-yl-phenyl-3D-structure-CT1060631289.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Molecule
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Chemical structure of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is available in chemical structure page of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine, 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
The molecular weight of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is available in molecular weight page of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine, 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
The chemical formula of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is given in chemical formula page of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine, 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is:
InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3
It can provide a standard way to encode the molecular information of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine 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 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine is:
InChIKey=RCRDYHHXUKNEOL-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine, but it needs to be linked to the full InChI to get back to the original structure of the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine
The 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine including the registry numbers are listed below, if available:
None available.
1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine Identification Summary Frequently Asked Questions (FAQs)
| What’s the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine formula? |
|---|
| C23H22N6O |
| How many atoms and what elements are included in the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine molecule? |
| 52 atom(s) - 22 Hydrogen atom(s), 23 Carbon atom(s), 6 Nitrogen atom(s), and 1 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine structure? |
| 56 bond(s) - 34 non-H bond(s), 23 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 22 aromatic bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 nine-membered ring(s), 1 tertiary amide(s) (aromatic), 1 tertiary amine(s) (aromatic), 1 Triazole(s), and 1 Pyrimidine(s) |
| What’s the 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine’s molar mass? |
| 398.46038 g/mol |
| What’s the SMILES structure of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine? |
| Cc1cccc(c1)N2CCN(CC2)C(=O)c3ccc(cc3)c4nnc5ncccn45 |
| What’s the InChI code of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine? |
| InChI=1S/C23H22N6O/c1-17-4-2-5-20(16-17)27-12-14-28(15-13-27)22(30)19-8-6-18(7-9-19)21-25-26-23-24-10-3-11-29(21)23/h2-11,16H,12-15H2,1H3 |
| What’s the InChIKey format of 1-(3-methylphenyl)-4-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}phenyl)carbonyl]piperazine? |
| RCRDYHHXUKNEOL-UHFFFAOYSA-N |
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