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89060-37-7 | 1H-1,2,4-Triazole-5-carboxaldehyde, 3-phenyl-1-(phenylmethyl)-
CAS No: 89060-37-7 Catalog No: AG0041L4 MDL No:
Product Description
Catalog Number:
AG0041L4
Chemical Name:
1H-1,2,4-Triazole-5-carboxaldehyde, 3-phenyl-1-(phenylmethyl)-
CAS Number:
89060-37-7
Molecular Formula:
C16H13N3O
Molecular Weight:
263.2939
IUPAC Name:
2-benzyl-5-phenyl-1,2,4-triazole-3-carbaldehyde
InChI:
InChI=1S/C16H13N3O/c20-12-15-17-16(14-9-5-2-6-10-14)18-19(15)11-13-7-3-1-4-8-13/h1-10,12H,11H2
InChI Key:
GIGIRXTYKNZUEW-UHFFFAOYSA-N
SMILES:
O=Cc1nc(nn1Cc1ccccc1)c1ccccc1
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.106g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.3g/mol
Monoisotopic Mass:
263.106g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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