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157283-99-3 | 1,2,4-Benzotriazin-3-amine, 5-methyl-, 1-oxide
CAS No: 157283-99-3 Catalog No: AG001PBZ MDL No:
Product Description
Catalog Number:
AG001PBZ
Chemical Name:
1,2,4-Benzotriazin-3-amine, 5-methyl-, 1-oxide
CAS Number:
157283-99-3
Molecular Formula:
C8H8N4O
Molecular Weight:
176.1753
IUPAC Name:
5-methyl-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
InChI:
InChI=1S/C8H8N4O/c1-5-3-2-4-6-7(5)10-8(9)11-12(6)13/h2-4H,1H3,(H2,9,10,11)
InChI Key:
GCYXMYXOFRPSPD-UHFFFAOYSA-N
SMILES:
Nc1n[n+]([O-])c2c(n1)c(C)ccc2
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.07g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.179g/mol
Monoisotopic Mass:
176.07g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
77.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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