N-{[5-{[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Chemical Structure Depiction of
N-{[5-{[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
N-{[5-{[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
Compound characteristics
| Compound ID: | K400-04567 |
| Compound Name: | N-{[5-{[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide |
| Molecular Weight: | 560.63 |
| Molecular Formula: | C28 H28 N6 O5 S |
| Smiles: | CCOc1ccc(cc1)NC(CSc1nnc(CNC(c2cccc(c2C)[N+]([O-])=O)=O)n1c1cccc(C)c1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9691 |
| logD: | 4.9685 |
| logSw: | -4.64 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 113.727 |
| InChI Key: | NQTJTYMXALWMLX-UHFFFAOYSA-N |