4-{[(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol
Chemical Structure Depiction of
4-{[(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol
4-{[(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol
Compound characteristics
| Compound ID: | Y503-4038 |
| Compound Name: | 4-{[(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol |
| Molecular Weight: | 431.47 |
| Molecular Formula: | C18 H21 N7 O4 S |
| Smiles: | CCOc1cc(/C=N/n2c(C)nnc2SCn2c(C)c(c(C)n2)[N+]([O-])=O)ccc1O |
| Stereo: | ACHIRAL |
| logP: | 1.5 |
| logD: | 1.4938 |
| logSw: | -2.119 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 105.602 |
| InChI Key: | WEGCAOXNEWHRPY-UHFFFAOYSA-N |