4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid
Chemical Structure Depiction of
4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid
4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid
Compound characteristics
| Compound ID: | J047-0463 |
| Compound Name: | 4-(2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylbenzoic acid |
| Molecular Weight: | 422.46 |
| Molecular Formula: | C21 H18 N4 O4 S |
| Smiles: | Cc1cc(ccc1NC(CSc1nnc(c2cc3ccccc3o2)n1C)=O)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.6712 |
| logD: | 1.7653 |
| logSw: | -3.888 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 84.203 |
| InChI Key: | OTXVFYSPTXDDCM-UHFFFAOYSA-N |