4-({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
Chemical Structure Depiction of
4-({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
4-({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
Compound characteristics
| Compound ID: | 8008-5579 |
| Compound Name: | 4-({[5-(4-tert-butylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid |
| Molecular Weight: | 443.57 |
| Molecular Formula: | C26 H25 N3 O2 S |
| Smiles: | CC(C)(C)c1ccc(cc1)c1nnc(n1c1ccccc1)SCc1ccc(cc1)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 6.6332 |
| logD: | 3.6617 |
| logSw: | -5.6562 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 53.121 |
| InChI Key: | XSNZRSSFSDSWOF-UHFFFAOYSA-N |