N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
Compound characteristics
| Compound ID: | A0070154 |
| Compound Name: | N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide |
| Molecular Weight: | 637.74 |
| Molecular Formula: | C32 H27 N7 O4 S2 |
| Smiles: | Cc1ccc(cc1)C1CC(c2cccs2)=NN1C(CSc1nnc(CNC(c2ccccc2)=O)n1c1ccc(cc1)[N+]([O-])=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7335 |
| logD: | 5.7335 |
| logSw: | -5.5435 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 111.394 |
| InChI Key: | FQDNWHLKGQWTOM-HHHXNRCGSA-N |