N-{[5-({2-[5-(4-fluorophenyl)-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}-3-methoxybenzamide
Chemical Structure Depiction of
N-{[5-({2-[5-(4-fluorophenyl)-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}-3-methoxybenzamide
N-{[5-({2-[5-(4-fluorophenyl)-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}-3-methoxybenzamide
Compound characteristics
| Compound ID: | A0070425 |
| Compound Name: | N-{[5-({2-[5-(4-fluorophenyl)-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}-3-methoxybenzamide |
| Molecular Weight: | 671.73 |
| Molecular Formula: | C32 H26 F N7 O5 S2 |
| Smiles: | COc1cccc(c1)C(NCc1nnc(n1c1ccc(cc1)[N+]([O-])=O)SCC(N1C(CC(c2cccs2)=N1)c1ccc(cc1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.5064 |
| logD: | 5.5064 |
| logSw: | -5.5253 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 118.938 |
| InChI Key: | LWKHUMSFTITGIT-HHHXNRCGSA-N |