5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione CAS Name: 5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 5-(4-ethylphenyl)-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Formula: C22H28N5OS+ MolecularWeight: 410.55562

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H27N5OS/c1-3-17-4-6-18(7-5-17)21-23-22(29)27(24-21)16-25-12-14-26(15-13-25)19-8-10-20(28-2)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,23,24,29)/p+1