2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-2809 |
| Compound Name: | 2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 507.54 |
| Molecular Formula: | C25 H22 F N5 O4 S |
| Smiles: | CC1(C)CC2=C(C(c3ccc(cc3)[N+]([O-])=O)n3c(N2)nc(n3)SCC(c2ccc(cc2)F)=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7054 |
| logD: | 4.5664 |
| logSw: | -4.513 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 95.695 |
| InChI Key: | CIHLPYMRBFYASB-QFIPXVFZSA-N |