5-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
Chemical Structure Depiction of
5-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
5-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
Compound characteristics
| Compound ID: | Y500-8655 |
| Compound Name: | 5-{3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol |
| Molecular Weight: | 434.52 |
| Molecular Formula: | C22 H22 N6 O2 S |
| Smiles: | Cc1c(c(C)n(Cc2cccc(c2)c2nnc(n2CCc2ccccc2)S)n1)[N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | 3.5726 |
| logD: | 3.2283 |
| logSw: | -3.8409 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.754 |
| InChI Key: | ZDGZUIKLKHPGDU-UHFFFAOYSA-N |