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Home > Imidazoles > 110579-01-6
110579-01-6 | Acetonitrile,2-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
CAS No: 110579-01-6 Catalog No: AG007USQ MDL No:
Product Description
Catalog Number:
AG007USQ
Chemical Name:
Acetonitrile,2-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
CAS Number:
110579-01-6
Molecular Formula:
C6H6N4O2S
Molecular Weight:
198.2024
IUPAC Name:
2-(3-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile
InChI:
InChI=1S/C6H6N4O2S/c1-9-4-8-5(10(11)12)6(9)13-3-2-7/h4H,3H2,1H3
InChI Key:
QXEAKCLPSIRBIW-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ncn(c1SCC#N)C
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.021g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.2g/mol
Monoisotopic Mass:
198.021g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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