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116850-44-3 | 4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-phenyl-
CAS No: 116850-44-3 Catalog No: AG000DB5 MDL No:MFCD00877313
Product Description
Catalog Number:
AG000DB5
Chemical Name:
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-phenyl-
CAS Number:
116850-44-3
Molecular Formula:
C10H11N3O2S
Molecular Weight:
237.2782
MDL Number:
MFCD00877313
IUPAC Name:
4-methyl-3-methylsulfonyl-5-phenyl-1,2,4-triazole
InChI:
InChI=1S/C10H11N3O2S/c1-13-9(8-6-4-3-5-7-8)11-12-10(13)16(2,14)15/h3-7H,1-2H3
InChI Key:
DPGDRICHXKQXEN-UHFFFAOYSA-N
SMILES:
Cn1c(nnc1S(=O)(=O)C)c1ccccc1
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.057g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.277g/mol
Monoisotopic Mass:
237.057g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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