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163853-10-9 | 1H-Benzotriazole-1-carboximidamide, 4-methylbenzenesulfonate (1:1)
CAS No: 163853-10-9 Catalog No: AG001UFY MDL No:MFCD08274615
Product Description
Catalog Number:
AG001UFY
Chemical Name:
1H-Benzotriazole-1-carboximidamide, 4-methylbenzenesulfonate (1:1)
CAS Number:
163853-10-9
Molecular Formula:
C14H15N5O3S
Molecular Weight:
333.3656
MDL Number:
MFCD08274615
IUPAC Name:
benzotriazole-1-carboximidamide;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H7N5.C7H8O3S/c8-7(9)12-6-4-2-1-3-5(6)10-11-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,(H3,8,9);2-5H,1H3,(H,8,9,10)
InChI Key:
AZPBDRUPTRGILK-UHFFFAOYSA-N
SMILES:
NC(=N)n1nnc2c1cccc2.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.09g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
333.366g/mol
Monoisotopic Mass:
333.09g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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