2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one
Chemical Structure Depiction of
2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one
2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one
Compound characteristics
| Compound ID: | K822-0210 |
| Compound Name: | 2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethan-1-one |
| Molecular Weight: | 431.47 |
| Molecular Formula: | C22 H17 N5 O3 S |
| Smiles: | C(c1ccccc1)n1c(c2ccncc2)nnc1SCC(c1cccc(c1)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.0526 |
| logD: | 4.0513 |
| logSw: | -4.2229 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 80.026 |
| InChI Key: | VUAKFSQJMALFIR-UHFFFAOYSA-N |