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917747-37-6 | N-[4-(4-Butyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS No: 917747-37-6 Catalog No: AG01F4FO MDL No:
Product Description
Catalog Number:
AG01F4FO
Chemical Name:
N-[4-(4-Butyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-phenyl]-benzenesulfonamide
CAS Number:
917747-37-6
Molecular Formula:
C18H20N4O2S2
Molecular Weight:
388.5070
IUPAC Name:
N-[4-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
InChI:
InChI=1S/C18H20N4O2S2/c1-2-3-13-22-17(19-20-18(22)25)14-9-11-15(12-10-14)21-26(23,24)16-7-5-4-6-8-16/h4-12,21H,2-3,13H2,1H3,(H,20,25)
InChI Key:
CTMIXCRGHHVRPI-UHFFFAOYSA-N
SMILES:
CCCCn1c(S)nnc1c1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.103g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
388.504g/mol
Monoisotopic Mass:
388.103g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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