methyl 4-{2-[(5-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
Chemical Structure Depiction of
methyl 4-{2-[(5-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
methyl 4-{2-[(5-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
Compound characteristics
| Compound ID: | 8017-8527 |
| Compound Name: | methyl 4-{2-[(5-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate |
| Molecular Weight: | 518.55 |
| Molecular Formula: | C26 H22 N4 O6 S |
| Smiles: | COC(c1ccc(cc1)NC(CSc1nnc(COc2ccc3c(c2)OCO3)n1c1ccccc1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.9107 |
| logD: | 3.9106 |
| logSw: | -4.0967 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.627 |
| InChI Key: | KXPIDGAQTWWTKO-UHFFFAOYSA-N |