6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-2799 |
| Compound Name: | 6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 461.54 |
| Molecular Formula: | C24 H23 N5 O3 S |
| Smiles: | CC1(C)CC2=C(C(c3ccccc3)n3c(N2)nc(n3)SCc2ccc(cc2)[N+]([O-])=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.8779 |
| logD: | 4.7389 |
| logSw: | -4.6837 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.448 |
| InChI Key: | SIQQENCFUWSANM-NRFANRHFSA-N |