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116850-45-4 | 4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CAS No: 116850-45-4 Catalog No: AG000DB4 MDL No:
Product Description
Catalog Number:
AG000DB4
Chemical Name:
4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CAS Number:
116850-45-4
Molecular Formula:
C11H13N3O2S
Molecular Weight:
251.3048
IUPAC Name:
3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole
InChI:
InChI=1S/C11H13N3O2S/c1-3-17(15,16)11-13-12-10(14(11)2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChI Key:
KGRKSAKMQXDVHO-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1nnc(n1C)c1ccccc1
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.073g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.304g/mol
Monoisotopic Mass:
251.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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