HuagongsheHuagongshe Chemistry Print Report · For research reference only
ethyl (2-oxo-3-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate
ethyl (2-oxo-3-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate
![ethyl (2-oxo-3-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate molecular structure](/img/chemical/178819859.png)
Identifiers & Physical Properties
| CAS No. | 666820-23-1 |
|---|---|
| Molecular formula | C21H21N5O3S |
| Average molar mass | 423.5 g/mol |
| SMILES | CCOC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)[nH]2)CCc2ccccc21 |
| InChIKey | RGOWDQMFTDZFSH-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 3.2 |
|---|---|
| Topological polar surface area | 126 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 7 |
| Rotatable bonds | 7 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 603 |