4-({[9-(4-methoxyphenyl)-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
Chemical Structure Depiction of
4-({[9-(4-methoxyphenyl)-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
4-({[9-(4-methoxyphenyl)-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
Compound characteristics
| Compound ID: | C650-0114 |
| Compound Name: | 4-({[9-(4-methoxyphenyl)-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid |
| Molecular Weight: | 462.53 |
| Molecular Formula: | C24 H22 N4 O4 S |
| Smiles: | COc1ccc(cc1)C1C2=C(CCCC2=O)Nc2nc(nn12)SCc1ccc(cc1)C(O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.173 |
| logD: | 1.2015 |
| logSw: | -4.2276 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 85.019 |
| InChI Key: | XBYRQEUBTYYCIL-NRFANRHFSA-N |