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

Systemtic Name: 2-methyl-5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Openeye Name: 2-methyl-5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate CAS Name: 2-methyl-5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 2-methyl-5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Traditional Name: 2-methyl-5-propyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium picrate Formula: C13H13F3N6O7 MolecularWeight: 422.27353

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=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

CCCC1=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/C7H10F3N3.C6H3N3O7/c1-3-4-5-11-6(7(8,9)10)13(2)12-5;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H2,1-2H3;1-2,10H