N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
Compound characteristics
| Compound ID: | A0070317 |
| Compound Name: | N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide |
| Molecular Weight: | 683.77 |
| Molecular Formula: | C33 H29 N7 O6 S2 |
| Smiles: | COc1cccc(C2CC(c3cccs3)=NN2C(CSc2nnc(CNC(c3ccc(cc3)[N+]([O-])=O)=O)n2c2ccccc2)=O)c1OC |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1773 |
| logD: | 5.1773 |
| logSw: | -5.1284 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.741 |
| InChI Key: | IFJAAWXEZQOTRU-AREMUKBSSA-N |