4-[3-(ethylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
Chemical Structure Depiction of
4-[3-(ethylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
4-[3-(ethylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile
Compound characteristics
| Compound ID: | F579-0172 |
| Compound Name: | 4-[3-(ethylsulfanyl)-7-propanoyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzonitrile |
| Molecular Weight: | 417.49 |
| Molecular Formula: | C22 H19 N5 O2 S |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC)OC(c1ccc(C#N)cc1)N2C(CC)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.7982 |
| logD: | 3.7982 |
| logSw: | -4.0233 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 70.7 |
| InChI Key: | QDPAUTGBRZFGFB-NRFANRHFSA-N |