5-(4-methylphenyl)-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-methylphenyl)-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(p-tolyl)-1H-1,2,4-triazole-3-thione CAS Name: 5-(4-methylphenyl)-2-[[4-(2-nitrophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(4-methylphenyl)-2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(p-tolyl)-1H-1,2,4-triazole-3-thione Formula: C20H23N6O4S2+ MolecularWeight: 475.56442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

InChI

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