3-{[3-(furan-2-yl)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
Chemical Structure Depiction of
3-{[3-(furan-2-yl)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
3-{[3-(furan-2-yl)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid
Compound characteristics
| Compound ID: | IB04-1623 |
| Compound Name: | 3-{[3-(furan-2-yl)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}benzoic acid |
| Molecular Weight: | 301.32 |
| Molecular Formula: | C14 H11 N3 O3 S |
| Smiles: | C(c1cccc(c1)C(O)=O)N1C(c2ccco2)=NNC1=S |
| Stereo: | ACHIRAL |
| logP: | 2.95 |
| logD: | -0.41 |
| logSw: | -3.73 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 179.13 |
| InChI Key: | PXKKHNBOQGKEJH-UHFFFAOYSA-N |