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917747-56-9 | N-{4-[4-(2,3-Dimethyl-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS No: 917747-56-9 Catalog No: AG01F32Q MDL No:
Product Description
Catalog Number:
AG01F32Q
Chemical Name:
N-{4-[4-(2,3-Dimethyl-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenyl}-benzenesulfonamide
CAS Number:
917747-56-9
Molecular Formula:
C22H20N4O2S2
Molecular Weight:
436.5498
IUPAC Name:
N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
InChI:
InChI=1S/C22H20N4O2S2/c1-15-7-6-10-20(16(15)2)26-21(23-24-22(26)29)17-11-13-18(14-12-17)25-30(27,28)19-8-4-3-5-9-19/h3-14,25H,1-2H3,(H,24,29)
InChI Key:
JLWHYFOXVNXXHG-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1c1cccc(c1C)C)c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
750
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
436.103g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
436.548g/mol
Monoisotopic Mass:
436.103g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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