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116850-58-9 | 4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CAS No: 116850-58-9 Catalog No: AG000DAT MDL No:
Product Description
Catalog Number:
AG000DAT
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CAS Number:
116850-58-9
Molecular Formula:
C8H9N3O2S2
Molecular Weight:
243.3060
IUPAC Name:
4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole
InChI:
InChI=1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3
InChI Key:
UVRYKOHAXXGPIY-UHFFFAOYSA-N
SMILES:
Cn1c(nnc1S(=O)(=O)C)c1cccs1
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.014g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.299g/mol
Monoisotopic Mass:
243.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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