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

Systemtic Name: 4-methyl-5-(2-methylphenyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-methyl-5-(o-tolyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-methyl-5-(2-methylphenyl)-2-[[4-(4-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-methyl-5-(2-methylphenyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-methyl-5-(o-tolyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C20H26N6S+2 MolecularWeight: 382.52564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)C4=CC=[NH+]C=C4

Isomeric SMILES

CC1=CC=CC=C1C2=NN(C(=S)N2C)C[NH+]3CCN(CC3)C4=CC=[NH+]C=C4

InChI

InChI=1S/C20H24N6S/c1-16-5-3-4-6-18(16)19-22-26(20(27)23(19)2)15-24-11-13-25(14-12-24)17-7-9-21-10-8-17/h3-10H,11-15H2,1-2H3/p+2