2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Chemical Structure Depiction of
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Compound characteristics
| Compound ID: | C202-3004 |
| Compound Name: | 2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one |
| Molecular Weight: | 519.58 |
| Molecular Formula: | C26 H25 N5 O5 S |
| Smiles: | CC1(C)CC2=C(C(c3cccc(c3)[N+]([O-])=O)n3c(N2)nc(n3)SCC(c2ccc(cc2)OC)=O)C(C1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6054 |
| logD: | 4.4664 |
| logSw: | -4.5565 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 103.239 |
| InChI Key: | FSBBWTXESSQPAS-QHCPKHFHSA-N |