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111198-06-2 | 1-(1H-1,2,3-Benzotriazol-1-ylmethyl)pyridin-1-ium chloride
CAS No: 111198-06-2 Catalog No: AG01EQR8 MDL No:
Product Description
Catalog Number:
AG01EQR8
Chemical Name:
1-(1H-1,2,3-Benzotriazol-1-ylmethyl)pyridin-1-ium chloride
CAS Number:
111198-06-2
Molecular Formula:
C12H11ClN4
Molecular Weight:
246.6955
IUPAC Name:
1-(pyridin-1-ium-1-ylmethyl)benzotriazole;chloride
InChI:
InChI=1S/C12H11N4.ClH/c1-4-8-15(9-5-1)10-16-12-7-3-2-6-11(12)13-14-16;/h1-9H,10H2;1H/q+1;/p-1
InChI Key:
QEMMDIUBKLBKDB-UHFFFAOYSA-M
SMILES:
c1cc[n+](cc1)Cn1nnc2c1cccc2.[Cl-]
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.698g/mol
Monoisotopic Mass:
246.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
34.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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