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

Systemtic Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-(o-tolyl)-1,2,4-triazole-3-thione CAS Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(2-methylphenyl)-2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-(o-tolyl)-1,2,4-triazole-3-thione Formula: C20H23N6O2S+ MolecularWeight: 411.50062

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N6O2S/c1-16-4-2-3-5-19(16)24-14-21-25(20(24)29)15-22-10-12-23(13-11-22)17-6-8-18(9-7-17)26(27)28/h2-9,14H,10-13,15H2,1H3/p+1