2-{2-[(5-{[(methanesulfonyl)(4-methylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
Chemical Structure Depiction of
2-{2-[(5-{[(methanesulfonyl)(4-methylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
2-{2-[(5-{[(methanesulfonyl)(4-methylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
Compound characteristics
| Compound ID: | D580-1033 |
| Compound Name: | 2-{2-[(5-{[(methanesulfonyl)(4-methylphenyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid |
| Molecular Weight: | 489.57 |
| Molecular Formula: | C21 H23 N5 O5 S2 |
| Smiles: | Cc1ccc(cc1)N(Cc1nnc(n1C)SCC(Nc1ccccc1C(O)=O)=O)S(C)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.3618 |
| logD: | -2.0512 |
| logSw: | -3.0077 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 108.476 |
| InChI Key: | FZAWMDUMBYSWQS-UHFFFAOYSA-N |