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116850-60-3 | 4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-phenyl-
CAS No: 116850-60-3 Catalog No: AG000DAR MDL No:
Product Description
Catalog Number:
AG000DAR
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-phenyl-
CAS Number:
116850-60-3
Molecular Formula:
C10H11N3OS
Molecular Weight:
221.2788
IUPAC Name:
4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
InChI:
InChI=1S/C10H11N3OS/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)15(2)14/h3-7H,1-2H3
InChI Key:
LXHVERNYCANDQP-UHFFFAOYSA-N
SMILES:
CS(=O)c1nnc(n1C)c1ccccc1
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.062g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
221.278g/mol
Monoisotopic Mass:
221.062g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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