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116850-55-6 | 4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CAS No: 116850-55-6 Catalog No: AG000DAW MDL No:
Product Description
Catalog Number:
AG000DAW
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CAS Number:
116850-55-6
Molecular Formula:
C8H9N3OS2
Molecular Weight:
227.3066
IUPAC Name:
4-methyl-3-methylsulfinyl-5-thiophen-2-yl-1,2,4-triazole
InChI:
InChI=1S/C8H9N3OS2/c1-11-7(6-4-3-5-13-6)9-10-8(11)14(2)12/h3-5H,1-2H3
InChI Key:
DNRLTSGCWKCYLZ-UHFFFAOYSA-N
SMILES:
CS(=O)c1nnc(n1C)c1cccs1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.019g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.3g/mol
Monoisotopic Mass:
227.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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