methyl 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
Chemical Structure Depiction of
methyl 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
methyl 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate
Compound characteristics
| Compound ID: | 6228-1531 |
| Compound Name: | methyl 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoate |
| Molecular Weight: | 262.22 |
| Molecular Formula: | C11 H10 N4 O4 |
| Smiles: | COC(c1ccc(Cn2cnc(n2)[N+]([O-])=O)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.6446 |
| logD: | 1.6446 |
| logSw: | -2.0731 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 77.808 |
| InChI Key: | YFZZBOUDQHUOON-UHFFFAOYSA-N |