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

Systemtic Name: 4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 4-methyl-2-[[4-(o-tolylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 4-methyl-2-[[4-[(2-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 4-methyl-2-[[4-(2-methylbenzyl)piperazine-1,4-diium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C21H28N6S+2 MolecularWeight: 396.55222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

InChI

InChI=1S/C21H26N6S/c1-17-5-3-4-6-19(17)15-25-11-13-26(14-12-25)16-27-21(28)24(2)20(23-27)18-7-9-22-10-8-18/h3-10H,11-16H2,1-2H3/p+2