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917749-48-5 | 9-(4-Fluoro-benzyl)-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS No: 917749-48-5 Catalog No: AG01EZ78 MDL No:
Product Description
Catalog Number:
AG01EZ78
Chemical Name:
9-(4-Fluoro-benzyl)-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS Number:
917749-48-5
Molecular Formula:
C15H11FN4S
Molecular Weight:
298.3380
IUPAC Name:
4-[(4-fluorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
InChI:
InChI=1S/C15H11FN4S/c16-11-7-5-10(6-8-11)9-19-12-3-1-2-4-13(12)20-14(19)17-18-15(20)21/h1-8H,9H2,(H,18,21)
InChI Key:
QDDPSXQWNVPDHL-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)Cn1c2nnc(n2c2c1cccc2)S
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.339g/mol
Monoisotopic Mass:
298.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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