methyl 3-({[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
Chemical Structure Depiction of
methyl 3-({[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
methyl 3-({[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate
Compound characteristics
| Compound ID: | V013-6566 |
| Compound Name: | methyl 3-({[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoate |
| Molecular Weight: | 446.48 |
| Molecular Formula: | C23 H18 N4 O4 S |
| Salt: | not_available |
| Smiles: | COC(c1cccc(CSc2nnc(c3ccc(cc3)[N+]([O-])=O)n2c2ccccc2)c1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.1786 |
| logD: | 5.1786 |
| logSw: | -5.1647 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 79.268 |
| InChI Key: | MTLQQANSSSGSNW-UHFFFAOYSA-N |