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

Systemtic Name: 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Openeye Name: 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate CAS Name: 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Traditional Name: 2,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium picrate Formula: C11H9F3N6O7 MolecularWeight: 394.22037

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Descriptors Computed from Structure

Canonical SMILES:

CC1=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

CC1=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/C6H3N3O7.C5H6F3N3/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;1-3-9-4(5(6,7)8)11(2)10-3/h1-2,10H;1-2H3