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

Systemtic Name: 4-methyl-5-(3-methylphenyl)-2-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Openeye Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methyl-5-(m-tolyl)-1,2,4-triazole-3-thione CAS Name: 4-methyl-5-(3-methylphenyl)-2-[[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione Traditional Name: 2-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-4-methyl-5-(m-tolyl)-1,2,4-triazole-3-thione Formula: C22H28N5O2S2+ MolecularWeight: 458.62002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC(=C1)C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N5O2S2/c1-18-7-6-10-20(15-18)21-23-27(22(30)24(21)2)17-25-11-13-26(14-12-25)31(28,29)16-19-8-4-3-5-9-19/h3-10,15H,11-14,16-17H2,1-2H3/p+1