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89201-76-3 | 1,4-Hexanedione, 5,5-dimethyl-1,2-diphenyl-3-(1H-1,2,4-triazol-1-yl)-
CAS No: 89201-76-3 Catalog No: AG004571 MDL No:
Product Description
Catalog Number:
AG004571
Chemical Name:
1,4-Hexanedione, 5,5-dimethyl-1,2-diphenyl-3-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89201-76-3
Molecular Formula:
C22H23N3O2
Molecular Weight:
361.4369
IUPAC Name:
5,5-dimethyl-1,2-diphenyl-3-(1,2,4-triazol-1-yl)hexane-1,4-dione
InChI:
InChI=1S/C22H23N3O2/c1-22(2,3)21(27)19(25-15-23-14-24-25)18(16-10-6-4-7-11-16)20(26)17-12-8-5-9-13-17/h4-15,18-19H,1-3H3
InChI Key:
VOCPMTKUWVOXMI-UHFFFAOYSA-N
SMILES:
O=C(C(C(C(=O)C(C)(C)C)n1ncnc1)c1ccccc1)c1ccccc1
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.179g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
361.445g/mol
Monoisotopic Mass:
361.179g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
64.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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