Free Chemical Databases
-
[Synonyms]
NSC4923
AIDS167125
AIDS-167125
Phthalamic acid, N-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)-
[Structure]
[ Properties Computed from Structure]
Molecular Weight 260.24868 [g/mol] Molecular Formula C12H12N4O3 XLogP 2.1 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 3 Tautomer Count 2 Exact Mass 260.09094 MonoIsotopic Mass 260.09094 Topological Polar Surface Area 97.1 Heavy Atom Count 19 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 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-[(3,5-dimethyl-1,2,4-triazol-4-yl)carbamoyl]benzoic acid
Canonical SMILES: CC1=NN=C(N1NC(=O)C2=CC=CC=C2C(=O)O)C
InChI: InChI=1/C12H12N4O3/c1-7-13-14-8(2)16(7)15-11(17)9-5-3-4-6-10(9)12(18)19/
h3-6H,1-2H3,(H,15,17)(H,18,19)/f/h15,18H
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