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Home Sulfos 4-benzyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

4-benzyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

CAS No.:
750601-75-3
Catalog Number:
AG019HHI
Molecular Formula:
C19H20N4O3S2
Molecular Weight:
416.5171
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Product Description
Catalog Number:
AG019HHI
Chemical Name:
4-benzyl-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CAS Number:
750601-75-3
Molecular Formula:
C19H20N4O3S2
Molecular Weight:
416.5171
MDL Number:
MFCD03655076
IUPAC Name:
4-benzyl-3-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C19H20N4O3S2/c24-28(25,22-9-11-26-12-10-22)17-8-4-7-16(13-17)18-20-21-19(27)23(18)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,27)
InChI Key:
WKIXIDMEULPYHT-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1Cc1ccccc1)c1cccc(c1)S(=O)(=O)N1CCOCC1
Properties
Complexity:
695  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.098g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
416.514g/mol
Monoisotopic Mass:
416.098g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties