N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | A0070518 |
| Compound Name: | N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 695.82 |
| Molecular Formula: | C35 H33 N7 O5 S2 |
| Smiles: | CCOc1ccc(cc1)n1c(CNC(c2cccc(c2C)[N+]([O-])=O)=O)nnc1SCC(N1C(CC(c2cccs2)=N1)c1ccc(C)cc1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.8205 |
| logD: | 6.8199 |
| logSw: | -5.7568 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 118.216 |
| InChI Key: | ZEEPSGBBRUMVNY-SSEXGKCCSA-N |