N-{[4-(5-chloro-2-methylphenyl)-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[4-(5-chloro-2-methylphenyl)-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-3-nitrobenzamide
N-{[4-(5-chloro-2-methylphenyl)-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | V010-0799 |
| Compound Name: | N-{[4-(5-chloro-2-methylphenyl)-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-3-nitrobenzamide |
| Molecular Weight: | 525.99 |
| Molecular Formula: | C25 H21 Cl F N5 O3 S |
| Salt: | not_available |
| Smiles: | Cc1ccc(cc1[N+]([O-])=O)C(NCc1nnc(n1c1cc(ccc1C)[Cl])SCc1ccc(cc1)F)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3532 |
| logD: | 5.353 |
| logSw: | -5.941 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 83.153 |
| InChI Key: | AIOHKHHBQPFLIQ-UHFFFAOYSA-N |