6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-3045 |
| Compound Name: | 6,6-dimethyl-9-(3-nitrophenyl)-2-(pentylsulfanyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 441.55 |
| Molecular Formula: | C22 H27 N5 O3 S |
| Smiles: | CCCCCSc1nc2NC3CC(C)(C)CC(C=3C(c3cccc(c3)[N+]([O-])=O)n2n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.7123 |
| logD: | 5.4863 |
| logSw: | -5.1927 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.72 |
| InChI Key: | HCTIDTCDOZXMNO-IBGZPJMESA-N |