2-methyl-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-nitrobenzamide
Chemical Structure Depiction of
2-methyl-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-nitrobenzamide
2-methyl-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-nitrobenzamide
Compound characteristics
| Compound ID: | A0070501 |
| Compound Name: | 2-methyl-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-nitrobenzamide |
| Molecular Weight: | 651.77 |
| Molecular Formula: | C33 H29 N7 O4 S2 |
| Smiles: | Cc1ccc(cc1)C1CC(c2cccs2)=NN1C(CSc1nnc(CNC(c2cccc(c2C)[N+]([O-])=O)=O)n1c1ccccc1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.33 |
| logD: | 6.3294 |
| logSw: | -5.6987 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 111.093 |
| InChI Key: | YZFZIZIIHKYGNX-MUUNZHRXSA-N |