Formula 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 |
Chemical Formula Description
The 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine molecule contains a total of 39 atom(s). There are 14 Hydrogen atom(s), 21 Carbon atom(s), 3 Nitrogen atom(s), and 1 Chlorine atom(s). A chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine can therefore be written as:
C21H14ClN3
The chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine Molecule
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Structure Data File (SDF/MOL File) of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
The structure data file (SDF/MOL File) of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine is available for download in the SDF page of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine providing the information about the atoms, bonds, connectivity and coordinates of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine, which is not completely available in the chemical formula representation. The 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
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 in the chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine.
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InChI (IUPAC International Chemical Identifier) information of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine including the registry numbers is given 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 chemical formula of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
|---|
| C21H14ClN3 |
| How many atoms and what are they in the 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine structure? |
| 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 are they 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 molecular weight of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| 343.80866 g/mol |
| What’s the SMILES string of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| Clc1ccc(cc1)c3nnc(c2ccccc2)c(n3)c4ccccc4 |
| What’s the InChI 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 of 3-(4-chlorophenyl)-5,6-diphenyl-1,2,4-triazine? |
| HEMAWLMONQHERA-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).