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89517-58-8 | 3-Heptanone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 89517-58-8 Catalog No: AG0040PK MDL No:
Product Description
Catalog Number:
AG0040PK
Chemical Name:
3-Heptanone, 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89517-58-8
Molecular Formula:
C17H22ClN3O
Molecular Weight:
319.8291
IUPAC Name:
1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)heptan-3-one
InChI:
InChI=1S/C17H22ClN3O/c1-4-9-17(2,3)16(22)15(21-12-19-11-20-21)10-13-5-7-14(18)8-6-13/h5-8,11-12,15H,4,9-10H2,1-3H3
InChI Key:
CBWQTXZUOPHZTQ-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)C(n1cncn1)Cc1ccc(cc1)Cl)(C)C
Properties
Complexity:
367
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:
7
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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