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

Systemtic Name: 2-methyl-5-phenyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Openeye Name: 2-methyl-5-phenyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate CAS Name: 2-methyl-5-phenyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate IUPAC Name: 2-methyl-5-phenyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium; 2,4,6-trinitrophenolate Traditional Name: 2-methyl-5-phenyl-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium picrate Formula: C16H11F3N6O7 MolecularWeight: 456.28975

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(N=C(N1)C2=CC=CC=C2)C(F)(F)F.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[N+]1=C(N=C(N1)C2=CC=CC=C2)C(F)(F)F.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H8F3N3.C6H3N3O7/c1-16-9(10(11,12)13)14-8(15-16)7-5-3-2-4-6-7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-6H,1H3;1-2,10H