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89201-65-0 | 1,4-Pentanedione, 3-benzoyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 89201-65-0 Catalog No: AG0046BG MDL No:
Product Description
Catalog Number:
AG0046BG
Chemical Name:
1,4-Pentanedione, 3-benzoyl-1-phenyl-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89201-65-0
Molecular Formula:
C20H17N3O3
Molecular Weight:
347.3673
IUPAC Name:
3-benzoyl-1-phenyl-2-(1,2,4-triazol-1-yl)pentane-1,4-dione
InChI:
InChI=1S/C20H17N3O3/c1-14(24)17(19(25)15-8-4-2-5-9-15)18(23-13-21-12-22-23)20(26)16-10-6-3-7-11-16/h2-13,17-18H,1H3
InChI Key:
GIFGETCKRVPVGL-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(C(=O)c1ccccc1)n1ncnc1)C(=O)c1ccccc1
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.127g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.374g/mol
Monoisotopic Mass:
347.127g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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