HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-benzyl-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
2-BENZYL-4-(4-ISOPROPYLPHENYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE · 1-benzyl-3-methyl-4-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one · 3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methyl-4-[4-(1-methylethyl)phenyl]-2-(phenylmethyl)-
Identifiers & Physical Properties
| CAS No. | 860785-25-7 |
|---|---|
| Molecular formula | C19H21N3O |
| Average molar mass | 307.4 g/mol |
| Monoisotopic mass | 307.1684623 g/mol |
| SMILES | Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(C(C)C)cc1 |
| InChIKey | HUDNHCJVVJSZCO-UHFFFAOYSA-N |
| PubChem CID | 3617287 |
Chemical & Physical Properties
| XLogP | 3.7 |
|---|---|
| Topological polar surface area | 35.9 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 4 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 446 |
| Boiling point | 431.5±48.0 °C(Predicted) |
| Density | 1.12±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 4.43±0.20(Predicted) |