HuagongsheHuagongshe Chemistry Print Report · For research reference only
CID 629029
4-{[(5-{4-chloro-3-nitrophenyl}-2-furyl)methylene]amino}-4H-1,2,4-triazole · 4H-1,2,4-Triazol-4-amine, N-[[5-(4-chloro-3-nitrophenyl)-2-furanyl]methylene]-
Identifiers & Physical Properties
| CAS No. | 309280-27-1 |
|---|---|
| Molecular formula | C13H8ClN5O3 |
| Average molar mass | 317.69 g/mol |
| Monoisotopic mass | 317.0315668 g/mol |
| SMILES | O=[N+]([O-])c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl |
| InChIKey | FDJGDOYWMYXNRB-UHFFFAOYSA-N |
| PubChem CID | 629029 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 102 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 3 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 426 |
| Boiling point | 540.5±60.0 °C(Predicted) |
| Density | 1.56±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 2.83±0.10(Predicted) |