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Home > Fluorides > 917749-90-7
917749-90-7 | 4-(4-Fluoro-phenyl)-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
CAS No: 917749-90-7 Catalog No: AG01EZ7V MDL No:
Product Description
Catalog Number:
AG01EZ7V
Chemical Name:
4-(4-Fluoro-phenyl)-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
CAS Number:
917749-90-7
Molecular Formula:
C18H17FN4O3S2
Molecular Weight:
420.4810
IUPAC Name:
4-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H17FN4O3S2/c19-14-3-5-15(6-4-14)23-17(20-21-18(23)27)13-1-7-16(8-2-13)28(24,25)22-9-11-26-12-10-22/h1-8H,9-12H2,(H,21,27)
InChI Key:
ANMBWYMOKKDSRL-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)S(=O)(=O)N1CCOCC1
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.073g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
420.477g/mol
Monoisotopic Mass:
420.073g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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