HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(4-chlorophenyl)-N-methyl-N-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
1-(4-chlorophenyl)-N-methyl-N-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide · 1H-1,2,4-Triazole-3-carboxamide, 1-(4-chlorophenyl)-N-methyl-N-(4-methylphenyl)-
Identifiers & Physical Properties
| CAS No. | 1034735-31-3 |
|---|---|
| Molecular formula | C17H15ClN4O |
| Average molar mass | 326.8 g/mol |
| SMILES | Cc1ccc(N(C)C(=O)c2ncn(-c3ccc(Cl)cc3)n2)cc1 |
| InChIKey | LRSPEISSHJUJOJ-UHFFFAOYSA-N |
| ChEMBL | CHEMBL6177176 |
Chemical & Physical Properties
| XLogP | 4 |
|---|---|
| Topological polar surface area | 51 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 405 |
| Boiling point | 508.7±60.0 °C(Predicted) |
| Density | 1.27±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 0.73±0.50(Predicted) |