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116850-48-7 | 4H-1,2,4-Triazole, 3-(ethylsulfinyl)-4-methyl-5-phenyl-
CAS No: 116850-48-7 Catalog No: AG000DB1 MDL No:
Product Description
Catalog Number:
AG000DB1
Chemical Name:
4H-1,2,4-Triazole, 3-(ethylsulfinyl)-4-methyl-5-phenyl-
CAS Number:
116850-48-7
Molecular Formula:
C11H13N3OS
Molecular Weight:
235.3054
IUPAC Name:
3-ethylsulfinyl-4-methyl-5-phenyl-1,2,4-triazole
InChI:
InChI=1S/C11H13N3OS/c1-3-16(15)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChI Key:
JUJXNKZIVWCWOZ-UHFFFAOYSA-N
SMILES:
CCS(=O)c1nnc(n1C)c1ccccc1
Properties
Complexity:
256
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:
3
Topological Polar Surface Area:
67A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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