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

Systemtic Name: 2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione Openeye Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-4-(2-propan-2-ylphenyl)-5-(3-pyridinyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione Traditional Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-4-o-cumenyl-5-(3-pyridyl)-1,2,4-triazole-3-thione Formula: C28H33N6S+ MolecularWeight: 485.66682

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)CC4=CC=CC=C4)C5=CN=CC=C5

Isomeric SMILES

CC(C)C1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)CC4=CC=CC=C4)C5=CN=CC=C5

InChI

InChI=1S/C28H32N6S/c1-22(2)25-12-6-7-13-26(25)34-27(24-11-8-14-29-19-24)30-33(28(34)35)21-32-17-15-31(16-18-32)20-23-9-4-3-5-10-23/h3-14,19,22H,15-18,20-21H2,1-2H3/p+1