4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid
Chemical Structure Depiction of
4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid
4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid
Compound characteristics
| Compound ID: | 8017-3794 |
| Compound Name: | 4-(3,3-dimethyl-5-sulfanylidene-1,2,4-triazolidin-1-yl)benzoic acid |
| Molecular Weight: | 251.3 |
| Molecular Formula: | C11 H13 N3 O2 S |
| Smiles: | CC1(C)NC(N(c2ccc(cc2)C(O)=O)N1)=S |
| Stereo: | ACHIRAL |
| logP: | 2.2031 |
| logD: | -0.1921 |
| logSw: | -2.8272 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 54.785 |
| InChI Key: | PWJHTQMMIMYKHP-UHFFFAOYSA-N |