N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
Compound characteristics
| Compound ID: | V026-8624 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide |
| Molecular Weight: | 529.57 |
| Molecular Formula: | C27 H23 N5 O5 S |
| Salt: | not_available |
| Smiles: | C=CCn1c(c2ccc(cc2)[N+]([O-])=O)nnc1SCc1ccc(cc1)C(NCc1ccc2c(c1)OCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 4.7014 |
| logD: | 4.7014 |
| logSw: | -4.8545 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 99.13 |
| InChI Key: | KSIFJZZGOALCGI-UHFFFAOYSA-N |