9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-2738 |
| Compound Name: | 9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 521.59 |
| Molecular Formula: | C26 H27 N5 O5 S |
| Smiles: | CC1(C)CC2=C(C(c3ccc(c(c3)OC)OC)n3c(N2)nc(n3)SCc2ccc(cc2)[N+]([O-])=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.5362 |
| logD: | 4.3972 |
| logSw: | -4.5367 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.709 |
| InChI Key: | YSNWMXFCXPCILO-QHCPKHFHSA-N |