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

Systemtic Name: 5-(4-methylphenyl)-4-phenyl-2-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Openeye Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-phenyl-5-(p-tolyl)-1,2,4-triazole-3-thione CAS Name: 5-(4-methylphenyl)-4-phenyl-2-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-phenyl-5-(p-tolyl)-1,2,4-triazole-3-thione Formula: C28H31N4S+ MolecularWeight: 455.63754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCC(CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCC(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C28H30N4S/c1-22-12-14-25(15-13-22)27-29-31(28(33)32(27)26-10-6-3-7-11-26)21-30-18-16-24(17-19-30)20-23-8-4-2-5-9-23/h2-15,24H,16-21H2,1H3/p+1