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917747-52-5 | N-[4-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS No: 917747-52-5 Catalog No: AG01F4FP MDL No:
Product Description
Catalog Number:
AG01F4FP
Chemical Name:
N-[4-(4-Ethyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS Number:
917747-52-5
Molecular Formula:
C16H16N4O2S2
Molecular Weight:
360.4538
IUPAC Name:
N-[4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
InChI:
InChI=1S/C16H16N4O2S2/c1-2-20-15(17-18-16(20)23)12-8-10-13(11-9-12)19-24(21,22)14-6-4-3-5-7-14/h3-11,19H,2H2,1H3,(H,18,23)
InChI Key:
ZZNYCTOQKMUOKE-UHFFFAOYSA-N
SMILES:
CCn1c(S)nnc1c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.071g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
360.45g/mol
Monoisotopic Mass:
360.071g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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