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139303-87-0 | Ethanone, 2-bromo-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)-
CAS No: 139303-87-0 Catalog No: AG001AQF MDL No:
Product Description
Catalog Number:
AG001AQF
Chemical Name:
Ethanone, 2-bromo-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)-
CAS Number:
139303-87-0
Molecular Formula:
C11H10BrN3O2
Molecular Weight:
296.1200
IUPAC Name:
2-bromo-1-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)ethanone
InChI:
InChI=1S/C11H10BrN3O2/c1-17-9-4-2-8(3-5-9)10(16)11(12)15-7-13-6-14-15/h2-7,11H,1H3
InChI Key:
PTJXSGGQSBZDMZ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=O)C(n1ncnc1)Br
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.996g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
296.124g/mol
Monoisotopic Mass:
294.996g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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