methyl {[9-(4-fluorophenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}acetate
Chemical Structure Depiction of
methyl {[9-(4-fluorophenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}acetate
methyl {[9-(4-fluorophenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}acetate
Compound characteristics
| Compound ID: | Y020-1476 |
| Compound Name: | methyl {[9-(4-fluorophenyl)-6,6-dimethyl-8-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl]sulfanyl}acetate |
| Molecular Weight: | 416.47 |
| Molecular Formula: | C20 H21 F N4 O3 S |
| Smiles: | CC1(C)CC2=C(C(c3ccc(cc3)F)n3c(N2)nc(n3)SCC(=O)OC)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.2725 |
| logD: | 3.1335 |
| logSw: | -3.4795 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 69.917 |
| InChI Key: | XDDSDQYPVMGEKP-KRWDZBQOSA-N |