3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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
3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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
3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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: | A0070426 |
| Compound Name: | 3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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: | 683.77 |
| Molecular Formula: | C33 H29 N7 O6 S2 |
| Smiles: | COc1ccc(cc1)C1CC(c2cccs2)=NN1C(CSc1nnc(CNC(c2cccc(c2)OC)=O)n1c1ccc(cc1)[N+]([O-])=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.4597 |
| logD: | 5.4597 |
| logSw: | -5.5183 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 126.481 |
| InChI Key: | UXODKCZRKAEDDL-MUUNZHRXSA-N |