3-Chloro-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
Basic information
- CAS
686768-43-4- Standard SMILES
Cc1nc(C#Cc2cc(Cl)cc(C#N)c2)cs1- InChIKey
WJQVDPKXZRFKDK-UHFFFAOYSA-N- Molecular formula
- C13H7ClN2S
- Average molar mass
- 258.73 g/mol
- Monoisotopic mass
- 258.0018471
Names & identifiers
- Preferred name
- 3-Chloro-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
- IUPAC
- 3-chloro-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
Names & synonyms
686768-43-4CHEMBL17845983-chloro-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrileSCHEMBL5652139DTXSID70692890BDBM503455523-(2-(2-methylthiazol-4-yl)ethynyl)-5-chlorobenzonitrile
Database identifiers
- CAS
686768-43-4- PubChem CID
- 53249062
- DTXSID
DTXSID70692890- ChEMBL
CHEMBL1784598
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 388
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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