3-{[5-sulfanylidene-3-(thiophen-2-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
Chemical Structure Depiction of
3-{[5-sulfanylidene-3-(thiophen-2-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
3-{[5-sulfanylidene-3-(thiophen-2-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
Compound characteristics
| Compound ID: | IB04-0406 |
| Compound Name: | 3-{[5-sulfanylidene-3-(thiophen-2-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid |
| Molecular Weight: | 317.39 |
| Molecular Formula: | C14 H11 N3 O2 S2 |
| Smiles: | C(c1cccc(c1)C(O)=O)N1C(c2cccs2)=NNC1=S |
| Stereo: | ACHIRAL |
| logP: | 3.69 |
| logD: | 0.33 |
| logSw: | -4.57 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 166.97 |
| InChI Key: | KMDWCHYHWDINQC-UHFFFAOYSA-N |