4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

Systemtic Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-(o-tolyl)-1,2,4-triazole-3-thione CAS Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Traditional Name: 2-[(4-nosylpiperazin-1-ium-1-yl)methyl]-4-(o-tolyl)-1,2,4-triazole-3-thione Formula: C20H23N6O4S2+ MolecularWeight: 475.56442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O4S2/c1-16-4-2-3-5-19(16)24-14-21-25(20(24)31)15-22-10-12-23(13-11-22)32(29,30)18-8-6-17(7-9-18)26(27)28/h2-9,14H,10-13,15H2,1H3/p+1