4-({[9-(2-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-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: | C650-0037 |
| Compound Name: | 4-({[9-(2-nitrophenyl)-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: | 477.5 |
| Molecular Formula: | C23 H19 N5 O5 S |
| Smiles: | C1CC2=C(C(c3ccccc3[N+]([O-])=O)n3c(N2)nc(n3)SCc2ccc(cc2)C(O)=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.0092 |
| logD: | 1.0377 |
| logSw: | -4.2982 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 110.555 |
| InChI Key: | LZUGJYKVCSWBDC-FQEVSTJZSA-N |