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

Systemtic Name: 4-methyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 4-methyl-2-[[4-(m-tolylmethyl)piperazin-1-ium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 4-methyl-2-[[4-[(3-methylphenyl)methyl]-1-piperazin-1-iumyl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 4-methyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 4-methyl-2-[[4-(3-methylbenzyl)piperazin-1-ium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C21H27N6S+ MolecularWeight: 395.54428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

InChI

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