Basic information
- CAS
501909-14-4- Standard SMILES
Cc1cc(O)c(C(=O)C2=CSc3nnc(-c4ccccc4)n3N=C2)cc1Cl- InChIKey
QNCQHQNUBCXAGG-UHFFFAOYSA-N- Molecular formula
- C19H13ClN4O2S
- Average molar mass
- 396.9 g/mol
- Monoisotopic mass
- 396.0447745
Names & identifiers
- Preferred name
- (5-Chloro-2-hydroxy-4-methylphenyl)(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl)methanone
- IUPAC
- (5-chloro-2-hydroxy-4-methylphenyl)-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl)methanone
- English name
- (5-chloro-2-hydroxy-4-methylphenyl)(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl)methanone
- Molecular formula
- C19H13ClN4O2S
- Molecular weight
- 396.85012
Names & synonyms
(5-chloro-2-hydroxy-4-methylphenyl)(3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl)methanoneZINC00988396(5-chloro-2-hydroxy-4-methylphenyl)-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl)methanoneAK-198/36493005
Database identifiers
- CAS
501909-14-4- PubChem CID
- 1214959
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 625
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
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Compound notes
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