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Home > Fluorides > 917749-42-9
917749-42-9 | 4-(4-Fluoro-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CAS No: 917749-42-9 Catalog No: AG01EZ73 MDL No:
Product Description
Catalog Number:
AG01EZ73
Chemical Name:
4-(4-Fluoro-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CAS Number:
917749-42-9
Molecular Formula:
C16H14FN3OS
Molecular Weight:
315.3653
IUPAC Name:
4-(4-fluorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H14FN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22)
InChI Key:
XEGGJGSRTBZKBD-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)OCc1nnc(n1c1ccc(cc1)F)S
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.084g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.366g/mol
Monoisotopic Mass:
315.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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