Home Nitriles 4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

CAS No.:
528522-91-0
Catalog Number:
AG019WSM
Molecular Formula:
C12H7N3S
Molecular Weight:
225.2691
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Product Description
Catalog Number:
AG019WSM
Chemical Name:
4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
CAS Number:
528522-91-0
Molecular Formula:
C12H7N3S
Molecular Weight:
225.2691
MDL Number:
MFCD01765123
IUPAC Name:
4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
InChI:
InChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2
InChI Key:
SVCITPHNDXGZOF-UHFFFAOYSA-N
SMILES:
N#CCc1scc(n1)c1ccc(cc1)C#N
Properties
Complexity:
329  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.036g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.269g/mol
Monoisotopic Mass:
225.036g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
88.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Properties