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Home > Fluorides > 917749-94-1
917749-94-1 | 4-(4-Fluoro-phenyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
CAS No: 917749-94-1 Catalog No: AG01EZ7Z MDL No:
Product Description
Catalog Number:
AG01EZ7Z
Chemical Name:
4-(4-Fluoro-phenyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol
CAS Number:
917749-94-1
Molecular Formula:
C18H17FN4O2S2
Molecular Weight:
404.4816
IUPAC Name:
4-(4-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C18H17FN4O2S2/c19-14-5-7-15(8-6-14)23-17(20-21-18(23)26)13-3-9-16(10-4-13)27(24,25)22-11-1-2-12-22/h3-10H,1-2,11-12H2,(H,21,26)
InChI Key:
LBXGDOHRULBRCW-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)S(=O)(=O)N1CCCC1
Properties
Complexity:
687
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.078g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.478g/mol
Monoisotopic Mass:
404.078g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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