5-(4-methylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-methylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 5-(p-tolyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione CAS Name: 5-(4-methylphenyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(4-methylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 5-(p-tolyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Formula: C18H22N7S+ MolecularWeight: 368.47918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C18H21N7S/c1-14-3-5-15(6-4-14)16-21-18(26)25(22-16)13-23-9-11-24(12-10-23)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3,(H,21,22,26)/p+1