Basic information
- CAS
666820-23-1- Standard SMILES
CCOC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)[nH]2)CCc2ccccc21- InChIKey
RGOWDQMFTDZFSH-UHFFFAOYSA-N- Molecular formula
- C21H21N5O3S
- Average molar mass
- 423.5 g/mol
Names & identifiers
- Preferred name
- 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
- IUPAC
- ethyl 2-[2-oxo-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
- English name
- 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 formula
- C21H21N5O3S
- Molecular weight
- 423.48814
Names & synonyms
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)acetateethyl 2-[2-oxo-3-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-4,5-dihydro-3H-1-benzazepin-1-yl]acetateAN-664/42027818
Database identifiers
- CAS
666820-23-1
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 603
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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