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Home > Imidazoles > 917749-50-9
917749-50-9 | 9-(2,5-Dimethyl-benzyl)-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS No: 917749-50-9 Catalog No: AG01EZ7A MDL No:
Product Description
Catalog Number:
AG01EZ7A
Chemical Name:
9-(2,5-Dimethyl-benzyl)-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS Number:
917749-50-9
Molecular Formula:
C17H16N4S
Molecular Weight:
308.4007
IUPAC Name:
4-[(2,5-dimethylphenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
InChI:
InChI=1S/C17H16N4S/c1-11-7-8-12(2)13(9-11)10-20-14-5-3-4-6-15(14)21-16(20)18-19-17(21)22/h3-9H,10H2,1-2H3,(H,19,22)
InChI Key:
XFMMBQKNYMFSMR-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)Cn1c2nnc(n2c2c1cccc2)S)C
Properties
Complexity:
491
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
308.403g/mol
Monoisotopic Mass:
308.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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