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77202-11-0 | 1,2,3-Triazine, 4-methyl-, 3-oxide
CAS No: 77202-11-0 Catalog No: AG005577 MDL No:
Product Description
Catalog Number:
AG005577
Chemical Name:
1,2,3-Triazine, 4-methyl-, 3-oxide
CAS Number:
77202-11-0
Molecular Formula:
C4H5N3O
Molecular Weight:
111.1020
IUPAC Name:
6-methyl-1-oxidotriazin-1-ium
InChI:
InChI=1S/C4H5N3O/c1-4-2-3-5-6-7(4)8/h2-3H,1H3
InChI Key:
GSRUDZXIMIPFDM-UHFFFAOYSA-N
SMILES:
[O-][n+]1nnccc1C
Properties
Complexity:
77.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
111.043g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
111.104g/mol
Monoisotopic Mass:
111.043g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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