2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | 8016-3052 |
| Compound Name: | 2-{[5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one |
| Molecular Weight: | 333.37 |
| Molecular Formula: | C14 H15 N5 O3 S |
| Smiles: | C1CCN(C1)C(CSc1nnc(c2ccc(cc2)[N+]([O-])=O)[nH]1)=O |
| Stereo: | ACHIRAL |
| logP: | 1.8303 |
| logD: | 0.3692 |
| logSw: | -2.4356 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.614 |
| InChI Key: | GSFVEBPZLPJQPE-UHFFFAOYSA-N |