ethyl 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylate; tris(fluoranyl)methanesulfonate

Systemtic Name: ethyl 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylate; tris(fluoranyl)methanesulfonate Openeye Name: ethyl 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylate; trifluoromethanesulfonate CAS Name: 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylic acid ethyl ester; trifluoromethanesulfonate IUPAC Name: ethyl 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylate; trifluoromethanesulfonate Traditional Name: 4-butyl-1,5-diphenyl-1,2,4-triazol-4-ium-3-carboxylic acid ethyl ester triflate Formula: C22H24F3N3O5S MolecularWeight: 499.50327

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(N(N=C1C(=O)OCC)C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(N(N=C1C(=O)OCC)C2=CC=CC=C2)C3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C21H24N3O2.CHF3O3S/c1-3-5-16-23-19(21(25)26-4-2)22-24(18-14-10-7-11-15-18)20(23)17-12-8-6-9-13-17;2-1(3,4)8(5,6)7/h6-15H,3-5,16H2,1-2H3;(H,5,6,7)/q+1;/p-1