5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate

Systemtic Name: 5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Openeye Name: 5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate CAS Name: 5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Traditional Name: 5-ethyl-2-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium picrate Formula: C12H11F3N6O7 MolecularWeight: 408.24695

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=[N+](N1)C)C(F)(F)F.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCC1=NC(=[N+](N1)C)C(F)(F)F.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H8F3N3.C6H3N3O7/c1-3-4-10-5(6(7,8)9)12(2)11-4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3H2,1-2H3;1-2,10H