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89497-67-6 | (1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CAS No: 89497-67-6 Catalog No: AG0041IU MDL No:
Product Description
Catalog Number:
AG0041IU
Chemical Name:
(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CAS Number:
89497-67-6
Molecular Formula:
C14H16ClN3O2
Molecular Weight:
293.7487
IUPAC Name:
(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
InChI:
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1
InChI Key:
WURBVZBTWMNKQT-ZDUSSCGKSA-N
SMILES:
O=C(C(C)(C)C)[C@@H](n1ncnc1)Oc1ccc(cc1)Cl
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
293.093g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.751g/mol
Monoisotopic Mass:
293.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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