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

Systemtic Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]methyl]-4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C26H29N6OS+ MolecularWeight: 473.61306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)C5=CC=NC=C5

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=C(C=C4)OC)C5=CC=NC=C5

InChI

InChI=1S/C26H28N6OS/c1-20-5-3-4-6-24(20)32-25(21-11-13-27-14-12-21)28-31(26(32)34)19-29-15-17-30(18-16-29)22-7-9-23(33-2)10-8-22/h3-14H,15-19H2,1-2H3/p+1