4-({[9-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: | C650-0166 |
| Compound Name: | 4-({[9-(2-ethoxyphenyl)-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: | 476.55 |
| Molecular Formula: | C25 H24 N4 O4 S |
| Smiles: | CCOc1ccccc1C1C2=C(CCCC2=O)Nc2nc(nn12)SCc1ccc(cc1)C(O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.733 |
| logD: | 1.7615 |
| logSw: | -4.3347 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 84.685 |
| InChI Key: | OLYISTZGSZHYFV-QFIPXVFZSA-N |