2-({5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
Chemical Structure Depiction of
2-({5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
2-({5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
Compound characteristics
| Compound ID: | Y500-5820 |
| Compound Name: | 2-({5-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methyl-3,5-dinitrophenyl)acetamide |
| Molecular Weight: | 530.56 |
| Molecular Formula: | C22 H26 N8 O6 S |
| Smiles: | Cc1c(cc(cc1[N+]([O-])=O)NC(CSc1nnc(Cc2cc(C)nn2C)n1CC1CCCO1)=O)[N+]([O-])=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 1.3 |
| logD: | 0.9907 |
| logSw: | -2.4596 |
| Hydrogen bond acceptors count: | 15 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 136.714 |
| InChI Key: | ALSKVSQQIJMZIS-QGZVFWFLSA-N |