3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-trifluoroacetate CAS Name: 3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-trifluoroacetate IUPAC Name: 3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-trifluoroacetate Traditional Name: 3,5-bis(1H-imidazol-3-ium-3-ylmethyl)-1H-1,2,4-triazole; 2,2,2-trifluoroacetate Formula: C14H13F6N7O4 MolecularWeight: 457.287939

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Descriptors Computed from Structure

Canonical SMILES:

C1=C[N+](=CN1)CC2=NC(=NN2)C[N+]3=CNC=C3.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1=C[N+](=CN1)CC2=NC(=NN2)C[N+]3=CNC=C3.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C10H11N7.2C2HF3O2/c1-3-16(7-11-1)5-9-13-10(15-14-9)6-17-4-2-12-8-17;2*3-2(4,5)1(6)7/h1-4,7-8H,5-6H2,(H,13,14,15);2*(H,6,7)