5-{4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-ethyl-4H-1,2,4-triazole-3-thiol
Chemical Structure Depiction of
5-{4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-ethyl-4H-1,2,4-triazole-3-thiol
5-{4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-ethyl-4H-1,2,4-triazole-3-thiol
Compound characteristics
| Compound ID: | Y503-2179 |
| Compound Name: | 5-{4-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-4-ethyl-4H-1,2,4-triazole-3-thiol |
| Molecular Weight: | 358.42 |
| Molecular Formula: | C16 H18 N6 O2 S |
| Smiles: | CCn1c(c2ccc(Cn3c(C)c(c(C)n3)[N+]([O-])=O)cc2)nnc1S |
| Stereo: | ACHIRAL |
| logP: | 2.2465 |
| logD: | 1.9021 |
| logSw: | -2.4775 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.772 |
| InChI Key: | NBFCLZBKTFBMNE-UHFFFAOYSA-N |