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89517-23-7 | 3-Hexanone, 1-(4-chlorophenyl)-4,4,5-trimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 89517-23-7 Catalog No: AG0040VS MDL No:
Product Description
Catalog Number:
AG0040VS
Chemical Name:
3-Hexanone, 1-(4-chlorophenyl)-4,4,5-trimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89517-23-7
Molecular Formula:
C17H22ClN3O
Molecular Weight:
319.8291
IUPAC Name:
1-(4-chlorophenyl)-4,4,5-trimethyl-2-(1,2,4-triazol-1-yl)hexan-3-one
InChI:
InChI=1S/C17H22ClN3O/c1-12(2)17(3,4)16(22)15(21-11-19-10-20-21)9-13-5-7-14(18)8-6-13/h5-8,10-12,15H,9H2,1-4H3
InChI Key:
JLCXTCXEGRMRHT-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)CC(C(=O)C(C(C)C)(C)C)n1cncn1
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.145g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.833g/mol
Monoisotopic Mass:
319.145g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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