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89844-79-1 | 1H-1,2,3-Triazole-4-carbonitrile, 1-butyl-5-phenyl-
CAS No: 89844-79-1 Catalog No: AG003YRD MDL No:
Product Description
Catalog Number:
AG003YRD
Chemical Name:
1H-1,2,3-Triazole-4-carbonitrile, 1-butyl-5-phenyl-
CAS Number:
89844-79-1
Molecular Formula:
C13H14N4
Molecular Weight:
226.2771
IUPAC Name:
1-butyl-5-phenyltriazole-4-carbonitrile
InChI:
InChI=1S/C13H14N4/c1-2-3-9-17-13(12(10-14)15-16-17)11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
InChI Key:
OXTYHNCGXCZDEA-UHFFFAOYSA-N
SMILES:
CCCCn1nnc(c1c1ccccc1)C#N
Properties
Complexity:
276
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.122g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.283g/mol
Monoisotopic Mass:
226.122g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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