2-{[(3-methylphenyl)methyl]sulfanyl}-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
2-{[(3-methylphenyl)methyl]sulfanyl}-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[(3-methylphenyl)methyl]sulfanyl}-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C650-0023 |
| Compound Name: | 2-{[(3-methylphenyl)methyl]sulfanyl}-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 447.51 |
| Molecular Formula: | C23 H21 N5 O3 S |
| Smiles: | Cc1cccc(CSc2nc3NC4CCCC(C=4C(c4cccc(c4)[N+]([O-])=O)n3n2)=O)c1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.139 |
| logD: | 5.077 |
| logSw: | -5.0058 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.448 |
| InChI Key: | NDBSMNJJRJHRQV-NRFANRHFSA-N |