4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
Chemical Structure Depiction of
4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile
Compound characteristics
| Compound ID: | S636-0045 |
| Compound Name: | 4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzonitrile |
| Molecular Weight: | 283.29 |
| Molecular Formula: | C14 H13 N5 O2 |
| Smiles: | C1CN(CCN2C1=NNC2=O)C(c1ccc(C#N)cc1)=O |
| Stereo: | ACHIRAL |
| logP: | 0.4809 |
| logD: | 0.4744 |
| logSw: | -1.7162 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 75.63 |
| InChI Key: | VGWBDSIAUQZDQI-UHFFFAOYSA-N |