2-{[(4-chlorophenyl)methyl]sulfanyl}-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
2-{[(4-chlorophenyl)methyl]sulfanyl}-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[(4-chlorophenyl)methyl]sulfanyl}-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C650-0032 |
| Compound Name: | 2-{[(4-chlorophenyl)methyl]sulfanyl}-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 467.93 |
| Molecular Formula: | C22 H18 Cl N5 O3 S |
| Smiles: | C1CC2=C(C(c3ccccc3[N+]([O-])=O)n3c(N2)nc(n3)SCc2ccc(cc2)[Cl])C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7557 |
| logD: | 4.6938 |
| logSw: | -5.126 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.147 |
| InChI Key: | IKXBOQCBEVFPAZ-FQEVSTJZSA-N |