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Home > Sulfanilamide > 917561-92-3
917561-92-3 | N-{4-[5-Mercapto-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-methanesulfonamide
CAS No: 917561-92-3 Catalog No: AG01F394 MDL No:
Product Description
Catalog Number:
AG01F394
Chemical Name:
N-{4-[5-Mercapto-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-yl]-phenyl}-methanesulfonamide
CAS Number:
917561-92-3
Molecular Formula:
C16H16N4O3S2
Molecular Weight:
376.4532
IUPAC Name:
N-[4-[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
InChI:
InChI=1S/C16H16N4O3S2/c1-23-14-9-7-13(8-10-14)20-15(17-18-16(20)24)11-3-5-12(6-4-11)19-25(2,21)22/h3-10,19H,1-2H3,(H,18,24)
InChI Key:
MBQGIBWRIPSBCX-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)NS(=O)(=O)C
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.066g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
376.449g/mol
Monoisotopic Mass:
376.066g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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