5-(4-tert-butylphenyl)-4-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-tert-butylphenyl)-4-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-5-(4-tert-butylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(4-tert-butylphenyl)-4-(phenylmethyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-5-(4-tert-butylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-5-(4-tert-butylphenyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C28H34N7S+ MolecularWeight: 500.68146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C28H33N7S/c1-28(2,3)24-12-10-23(11-13-24)25-31-35(27(36)34(25)20-22-8-5-4-6-9-22)21-32-16-18-33(19-17-32)26-29-14-7-15-30-26/h4-15H,16-21H2,1-3H3/p+1