2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | V014-0714 |
| Compound Name: | 2-{[5-(4-nitrophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one |
| Molecular Weight: | 409.47 |
| Molecular Formula: | C20 H19 N5 O3 S |
| Smiles: | C1CCN(C1)C(CSc1nnc(c2ccc(cc2)[N+]([O-])=O)n1c1ccccc1)=O |
| Stereo: | ACHIRAL |
| logP: | 3.6356 |
| logD: | 3.6355 |
| logSw: | -3.8942 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 74.853 |
| InChI Key: | XCNJDCFEBVYGAG-UHFFFAOYSA-N |