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Home > Imidazoles > 1093854-81-9
1093854-81-9 | 5-(1H-benzimidazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CAS No: 1093854-81-9 Catalog No: AG01697F MDL No:
Product Description
Catalog Number:
AG01697F
Chemical Name:
5-(1H-benzimidazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
1093854-81-9
Molecular Formula:
C10H9N5S
Molecular Weight:
231.2770
IUPAC Name:
5-(benzimidazol-1-ylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
InChI:
InChI=1S/C10H9N5S/c16-10-12-9(13-14-10)5-15-6-11-7-3-1-2-4-8(7)15/h1-4,6H,5H2,(H2,12,13,14,16)
InChI Key:
SZUHQVSECOFEEA-UHFFFAOYSA-N
SMILES:
Sc1nnc([nH]1)Cn1cnc2c1cccc2
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
231.277g/mol
Monoisotopic Mass:
231.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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