6,6-dimethyl-9-(4-methylphenyl)-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
6,6-dimethyl-9-(4-methylphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6,6-dimethyl-9-(4-methylphenyl)-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: | C202-2800 |
| Compound Name: | 6,6-dimethyl-9-(4-methylphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 475.57 |
| Molecular Formula: | C25 H25 N5 O3 S |
| Smiles: | Cc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)Nc2nc(nn12)SCc1ccc(cc1)[N+]([O-])=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.297 |
| logD: | 5.158 |
| logSw: | -5.2959 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.448 |
| InChI Key: | KDMJFRSVZMQTSH-QFIPXVFZSA-N |