3-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
Chemical Structure Depiction of
3-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
3-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
Compound characteristics
| Compound ID: | G856-6655 |
| Compound Name: | 3-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one |
| Molecular Weight: | 321.4 |
| Molecular Formula: | C14 H19 N5 O2 S |
| Smiles: | CC1=CC(Nc2nnc(n12)SCC(N1CCCCCC1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.0295 |
| logD: | 1.0134 |
| logSw: | -2.0874 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 68.421 |
| InChI Key: | NJXJQZPSIDKOCD-UHFFFAOYSA-N |