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132408-61-8 | Ethanone, 1-[3-(1,1-dimethylethyl)-1H-1,2,4-triazol-1-yl]-
CAS No: 132408-61-8 Catalog No: AG0010O2 MDL No:
Product Description
Catalog Number:
AG0010O2
Chemical Name:
Ethanone, 1-[3-(1,1-dimethylethyl)-1H-1,2,4-triazol-1-yl]-
CAS Number:
132408-61-8
Molecular Formula:
C8H13N3O
Molecular Weight:
167.2083
IUPAC Name:
1-(3-tert-butyl-1,2,4-triazol-1-yl)ethanone
InChI:
InChI=1S/C8H13N3O/c1-6(12)11-5-9-7(10-11)8(2,3)4/h5H,1-4H3
InChI Key:
KAZOBOKFWLCEGB-UHFFFAOYSA-N
SMILES:
CC(=O)n1cnc(n1)C(C)(C)C
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.106g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.212g/mol
Monoisotopic Mass:
167.106g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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