2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(p-tolyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1-azepanylsulfonyl)-1-piperazin-1-iumyl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(p-tolyl)-1,2,4-triazole-3-thione Formula: C21H33N6O2S2+ MolecularWeight: 465.65572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4)C

InChI

InChI=1S/C21H32N6O2S2/c1-18-7-9-20(10-8-18)27-19(2)22-26(21(27)30)17-23-13-15-25(16-14-23)31(28,29)24-11-5-3-4-6-12-24/h7-10H,3-6,11-17H2,1-2H3/p+1