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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

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