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4290-99-7 | 9-Benzyl-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS No: 4290-99-7 Catalog No: AG01F6YR MDL No:
Product Description
Catalog Number:
AG01F6YR
Chemical Name:
9-Benzyl-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazole-3-thiol
CAS Number:
4290-99-7
Molecular Formula:
C15H12N4S
Molecular Weight:
280.3476
IUPAC Name:
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
InChI:
InChI=1S/C15H12N4S/c20-15-17-16-14-18(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,17,20)
InChI Key:
FQMBNTVAHPCSBG-UHFFFAOYSA-N
SMILES:
Sc1nnc2n1c1ccccc1n2Cc1ccccc1
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.078g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.349g/mol
Monoisotopic Mass:
280.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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