4-({[4-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Chemical Structure Depiction of
4-({[4-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-({[4-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Compound characteristics
| Compound ID: | 8020-2826 |
| Compound Name: | 4-({[4-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile |
| Molecular Weight: | 502.55 |
| Molecular Formula: | C26 H22 N4 O5 S |
| Smiles: | COc1cc(cc(c1OC)OC)c1nnc(n1c1ccc2c(c1)OCO2)SCc1ccc(C#N)cc1 |
| Stereo: | ACHIRAL |
| logP: | 4.174 |
| logD: | 4.174 |
| logSw: | -4.3954 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 81.862 |
| InChI Key: | FPYQSZSCAIEYFH-UHFFFAOYSA-N |