2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-1248 |
| Compound Name: | 2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 485.92 |
| Molecular Formula: | C22 H17 Cl F N5 O3 S |
| Smiles: | C1CC2=C(C(c3ccc(cc3)[N+]([O-])=O)n3c(N2)nc(n3)SCc2ccc(cc2[Cl])F)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.4453 |
| logD: | 5.3834 |
| logSw: | -6.0863 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.448 |
| InChI Key: | WWZAPKMGQSHRLU-FQEVSTJZSA-N |