4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl 4-methylbenzoate
Chemical Structure Depiction of
4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl 4-methylbenzoate
4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl 4-methylbenzoate
Compound characteristics
| Compound ID: | G856-0706 |
| Compound Name: | 4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl 4-methylbenzoate |
| Molecular Weight: | 398.46 |
| Molecular Formula: | C24 H22 N4 O2 |
| Smiles: | Cc1ccc(cc1)C(=O)Oc1ccc(\C=C(/C#N)c2nnc3CCCCCn23)cc1 |
| Stereo: | ACHIRAL |
| logP: | 4.2287 |
| logD: | 4.2287 |
| logSw: | -4.2268 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 62.697 |
| InChI Key: | YZYGHHQSWMYXBG-HMMYKYKNSA-N |