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116850-71-6 | 4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylsulfinyl)-
CAS No: 116850-71-6 Catalog No: AG000DBU MDL No:
Product Description
Catalog Number:
AG000DBU
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylsulfinyl)-
CAS Number:
116850-71-6
Molecular Formula:
C11H13N3OS
Molecular Weight:
235.3054
IUPAC Name:
4-methyl-3-(4-methylphenyl)-5-methylsulfinyl-1,2,4-triazole
InChI:
InChI=1S/C11H13N3OS/c1-8-4-6-9(7-5-8)10-12-13-11(14(10)2)16(3)15/h4-7H,1-3H3
InChI Key:
ITHHMPLHGBBWAA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)c1nnc(n1C)S(=O)C
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.078g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.305g/mol
Monoisotopic Mass:
235.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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