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Home > Sulfanilamide > 917747-40-1
917747-40-1 | N-[4-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS No: 917747-40-1 Catalog No: AG01F4BB MDL No:
Product Description
Catalog Number:
AG01F4BB
Chemical Name:
N-[4-(4-Benzyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS Number:
917747-40-1
Molecular Formula:
C21H18N4O2S2
Molecular Weight:
422.5232
IUPAC Name:
N-[4-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
InChI:
InChI=1S/C21H18N4O2S2/c26-29(27,19-9-5-2-6-10-19)24-18-13-11-17(12-14-18)20-22-23-21(28)25(20)15-16-7-3-1-4-8-16/h1-14,24H,15H2,(H,23,28)
InChI Key:
HHESKUPRDSNTPX-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccccc1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
699
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.087g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
422.521g/mol
Monoisotopic Mass:
422.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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