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

Systemtic Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1-azepanylsulfonyl)-1-piperazin-1-iumyl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-4-(3-methoxyphenyl)-1,2,4-triazole-3-thione Formula: C20H31N6O3S2+ MolecularWeight: 467.62854

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)N2C=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

COC1=CC=CC(=C1)N2C=NN(C2=S)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C20H30N6O3S2/c1-29-19-8-6-7-18(15-19)25-16-21-26(20(25)30)17-22-11-13-24(14-12-22)31(27,28)23-9-4-2-3-5-10-23/h6-8,15-16H,2-5,9-14,17H2,1H3/p+1