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121650-19-9 | 3-Buten-2-one, 4-[2-(4-bromophenyl)-2H-1,2,3-triazol-4-yl]-
CAS No: 121650-19-9 Catalog No: AG0015HZ MDL No:
Product Description
Catalog Number:
AG0015HZ
Chemical Name:
3-Buten-2-one, 4-[2-(4-bromophenyl)-2H-1,2,3-triazol-4-yl]-
CAS Number:
121650-19-9
Molecular Formula:
C12H10BrN3O
Molecular Weight:
292.1313
IUPAC Name:
N,N-dimethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
InChI:
InChI=1S/C8H10N2OS/c1-10(2)8(11)6-4-3-5-9-7(6)12/h3-5H,1-2H3,(H,9,12)
InChI Key:
HYVMZYDJQLKOGW-UHFFFAOYSA-N
SMILES:
CC(=O)C=Cc1cnn(n1)c1ccc(cc1)Br
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.051g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
182.241g/mol
Monoisotopic Mass:
182.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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