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

Systemtic Name: 1-[3-[[4-(trifluoromethyl)phenyl]amino]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate chloride Openeye Name: 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate chloride CAS Name: 2,2-dimethylpropanoic acid 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl ester chloride IUPAC Name: 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)pyridin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl 2,2-dimethylpropanoate chloride Traditional Name: 2,2-dimethylpropionic acid 1-[3-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridyl]-[1,2,4]triazolo[4,3-b]pyridazin-5-ium-5-yl]ethyl ester chloride Formula: C25H23ClF6N6O2 MolecularWeight: 588.932539

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Descriptors Computed from Structure

Canonical SMILES:

CC([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)OC(=O)C(C)(C)C.[Cl-]

Isomeric SMILES

CC([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)OC(=O)C(C)(C)C.[Cl-]

InChI

InChI=1S/C25H22F6N6O2.ClH/c1-14(39-21(38)23(2,3)4)36-13-15(20-18(25(29,30)31)6-5-11-32-20)12-19-34-35-22(37(19)36)33-17-9-7-16(8-10-17)24(26,27)28;/h5-14H,1-4H3;1H