[3-[[4-(trifluoromethyl)phenyl]amino]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl 2-methylpropanoate

Systemtic Name: [3-[[4-(trifluoromethyl)phenyl]amino]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl 2-methylpropanoate Openeye Name: [3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl 2-methylpropanoate CAS Name: 2-methylpropanoic acid [3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl ester IUPAC Name: [3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl 2-methylpropanoate Traditional Name: 2-methylpropionic acid [3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]methyl ester Formula: C23H19F6N6O2+ MolecularWeight: 525.426379

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)OC[N+]1=CC(=CC2=NN=C(N21)NC3=CC=C(C=C3)C(F)(F)F)C4=C(C=CC=N4)C(F)(F)F

Isomeric SMILES

CC(C)C(=O)OC[N+]1=CC(=CC2=NN=C(N21)NC3=CC=C(C=C3)C(F)(F)F)C4=C(C=CC=N4)C(F)(F)F

InChI

InChI=1S/C23H18F6N6O2/c1-13(2)20(36)37-12-34-11-14(19-17(23(27,28)29)4-3-9-30-19)10-18-32-33-21(35(18)34)31-16-7-5-15(6-8-16)22(24,25)26/h3-11,13H,12H2,1-2H3/p+1