HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate · 1,2,4-Triazolo[4,3-a]pyrimidine-3-carboxylic acid, 1-(3-chlorophenyl)-6-cyano-1,5-dihydro-7-(2-methylpropyl)-5-oxo-, ethyl ester
![Ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate molecular structure](/img/chemical/178819843.png)
Identifiers & Physical Properties
| CAS No. | 791829-86-2 |
|---|---|
| Molecular formula | C19H18ClN5O3 |
| Average molar mass | 399.8 g/mol |
| SMILES | CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12 |
| InChIKey | SZZYPZMBQUIXRA-UHFFFAOYSA-N |
| ChEMBL | CHEMBL1536605 |
Chemical & Physical Properties
| XLogP | 3.7 |
|---|---|
| Topological polar surface area | 98.4 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 6 |
| Heavy atoms | 28 |
| Formal charge | 0 |
| Complexity | 823 |
| Boiling point | 502.7±60.0 °C(Predicted) |
| Density | 1.38±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | -5.39±0.60(Predicted) |