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Home > Fluorides > 917747-54-7
917747-54-7 | N-{4-[4-(4-Fluoro-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS No: 917747-54-7 Catalog No: AG01F3BI MDL No:
Product Description
Catalog Number:
AG01F3BI
Chemical Name:
N-{4-[4-(4-Fluoro-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS Number:
917747-54-7
Molecular Formula:
C20H15FN4O2S2
Molecular Weight:
426.4871
IUPAC Name:
N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
InChI:
InChI=1S/C20H15FN4O2S2/c21-15-8-12-17(13-9-15)25-19(22-23-20(25)28)14-6-10-16(11-7-14)24-29(26,27)18-4-2-1-3-5-18/h1-13,24H,(H,23,28)
InChI Key:
LGABOODVDDURPY-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
717
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.062g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
426.484g/mol
Monoisotopic Mass:
426.062g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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