6,6-dimethyl-2-(methylsulfanyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
6,6-dimethyl-2-(methylsulfanyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6,6-dimethyl-2-(methylsulfanyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | K832-3187 |
| Compound Name: | 6,6-dimethyl-2-(methylsulfanyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 385.44 |
| Molecular Formula: | C18 H19 N5 O3 S |
| Smiles: | CC1(C)CC2=C(C(c3ccccc3[N+]([O-])=O)n3c(N2)nc(n3)SC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5601 |
| logD: | 3.3341 |
| logSw: | -3.9471 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.419 |
| InChI Key: | VRVAPVCXDIPDCB-HNNXBMFYSA-N |