4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonyl)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-sulfonyl)benzonitrile
4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonyl)benzonitrile
Compound characteristics
| Compound ID: | S636-0527 |
| Compound Name: | 4-(3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonyl)benzonitrile |
| Molecular Weight: | 319.34 |
| Molecular Formula: | C13 H13 N5 O3 S |
| Smiles: | C1CN(CCN2C1=NNC2=O)S(c1ccc(C#N)cc1)(=O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.8851 |
| logD: | 0.8787 |
| logSw: | -2.3926 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.692 |
| InChI Key: | KQWGAXJHCJUSNF-UHFFFAOYSA-N |