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

Systemtic Name: 4-(2-methylphenyl)-2-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione Openeye Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazole-3-thione CAS Name: 4-(2-methylphenyl)-2-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]-5-(3-pyridinyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione Traditional Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazole-3-thione Formula: C27H30N5S+ MolecularWeight: 456.6256

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCC(CC3)CC4=CC=CC=C4)C5=CN=CC=C5

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCC(CC3)CC4=CC=CC=C4)C5=CN=CC=C5

InChI

InChI=1S/C27H29N5S/c1-21-8-5-6-12-25(21)32-26(24-11-7-15-28-19-24)29-31(27(32)33)20-30-16-13-23(14-17-30)18-22-9-3-2-4-10-22/h2-12,15,19,23H,13-14,16-18,20H2,1H3/p+1