Free Chemical Databases
-
[Synonyms]
NSC698063
NCI60_035046
[Structure]
[ Properties Computed from Structure]
Molecular Weight 232.23858 [g/mol] Molecular Formula C11H12N4O2 XLogP 2.4 H-Bond Donor 1 H-Bond Acceptor 4 Rotatable Bond Count 3 Tautomer Count 2 Exact Mass 232.096026 MonoIsotopic Mass 232.096026 Topological Polar Surface Area 66.3 Heavy Atom Count 17 Formal Charge 0 Complexity 353 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-[(3-methoxyphenyl)methylideneamino]-5-methyl-2H-1,2,4-triazol-3-one
Canonical SMILES: CC1=NNC(=O)N1N=CC2=CC(=CC=C2)OC
InChI: InChI=1/C11H12N4O2/c1-8-13-14-11(16)15(8)12-7-9-4-3-5-10(6-9)17-2/h3-7H,
1-2H3,(H,14,16)/f/h14H
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