SDF/Mol File of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine (C21H14ClN3)
Identification of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine Chemical Compound
| Chemical Formula | C21H14ClN3 |
|---|---|
| Molecular Weight | 343.80866 g/mol |
| IUPAC Name | 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine |
| SMILES String | Clc1ccc(cc1)c3nnc(c2ccccc2)c(n3)c4ccccc4 |
| InChI | InChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H |
| InChIKey | HEMAWLMONQHERA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine 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 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine Molecule
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Chemical structure of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is available in chemical structure page of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine, 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 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
The molecular weight of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is available in molecular weight page of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine, 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 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
The chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is given in chemical formula page of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine, 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 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is:
InChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H
It can provide a standard way to encode the molecular information of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine 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 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is:
InChIKey=HEMAWLMONQHERA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine, but it needs to be linked to the full InChI to get back to the original structure of the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
The 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine including the registry numbers are listed below, if available:
- CCG-244197
- HMS2798N21
- 62230-36-8
- 1,2,4-Triazine, 3-(4-chlorophenyl)-5,6-diphenyl-
3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine Identification Summary Frequently Asked Questions (FAQs)
| What’s the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine formula? |
|---|
| C21H14ClN3 |
| How many atoms and what elements are included in the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine molecule? |
| 39 atom(s) - 14 Hydrogen atom(s), 21 Carbon atom(s), 3 Nitrogen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine structure? |
| 42 bond(s) - 28 non-H bond(s), 24 multiple bond(s), 3 rotatable bond(s), 24 aromatic bond(s), and 4 six-membered ring(s) |
| What’s the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine’s molar mass? |
| 343.80866 g/mol |
| What’s the SMILES structure of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| Clc1ccc(cc1)c3nnc(c2ccccc2)c(n3)c4ccccc4 |
| What’s the InChI code of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| InChI=1S/C21H14ClN3/c22-18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-25-21)16-9-5-2-6-10-16/h1-14H |
| What’s the InChIKey format of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| HEMAWLMONQHERA-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).