3-[(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
Chemical Structure Depiction of
3-[(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
3-[(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile
Compound characteristics
| Compound ID: | S636-0277 |
| Compound Name: | 3-[(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzonitrile |
| Molecular Weight: | 269.3 |
| Molecular Formula: | C14 H15 N5 O |
| Smiles: | C1CN(CCN2C1=NNC2=O)Cc1cccc(C#N)c1 |
| Stereo: | ACHIRAL |
| logP: | 1.0577 |
| logD: | 1.0008 |
| logSw: | -1.8937 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.714 |
| InChI Key: | AKUBCOUIAFOMII-UHFFFAOYSA-N |