methyl N-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-beta-alaninate
Chemical Structure Depiction of
methyl N-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-beta-alaninate
methyl N-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-beta-alaninate
Compound characteristics
| Compound ID: | 8011-7714 |
| Compound Name: | methyl N-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)-beta-alaninate |
| Molecular Weight: | 229.19 |
| Molecular Formula: | C7 H11 N5 O4 |
| Smiles: | Cn1c(NCCC(=O)OC)nc(n1)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | -0.3163 |
| logD: | -0.3163 |
| logSw: | -0.4998 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 89.725 |
| InChI Key: | JUHZBIAXFVUTCQ-UHFFFAOYSA-N |