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89517-54-4 | 3-Heptanone, 1-cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 89517-54-4 Catalog No: AG003ZV3 MDL No:
Product Description
Catalog Number:
AG003ZV3
Chemical Name:
3-Heptanone, 1-cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89517-54-4
Molecular Formula:
C17H29N3O
Molecular Weight:
291.4317
IUPAC Name:
1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)heptan-3-one
InChI:
InChI=1S/C17H29N3O/c1-4-10-17(2,3)16(21)15(20-13-18-12-19-20)11-14-8-6-5-7-9-14/h12-15H,4-11H2,1-3H3
InChI Key:
VAHCMIPNUHBHIB-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)C(n1ncnc1)CC1CCCCC1)(C)C
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.231g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
291.439g/mol
Monoisotopic Mass:
291.231g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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