2-{[(3-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-{[(3-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[(3-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: | C202-2131 |
| Compound Name: | 2-{[(3-fluorophenyl)methyl]sulfanyl}-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 451.48 |
| Molecular Formula: | C22 H18 F N5 O3 S |
| Smiles: | C1CC2=C(C(c3ccc(cc3)[N+]([O-])=O)n3c(N2)nc(n3)SCc2cccc(c2)F)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6678 |
| logD: | 4.6059 |
| logSw: | -4.8741 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.448 |
| InChI Key: | YAVJKNPJSVMIOM-FQEVSTJZSA-N |