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

Systemtic Name: 4-(4-ethoxyphenyl)-5-(phenylmethyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-benzyl-4-(4-ethoxyphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-(4-ethoxyphenyl)-5-(phenylmethyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-benzyl-4-(4-ethoxyphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-benzyl-4-p-phenetyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C27H32N6OS+2 MolecularWeight: 488.64758

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)CC5=CC=CC=C5

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)CC5=CC=CC=C5

InChI

InChI=1S/C27H30N6OS/c1-2-34-24-13-11-23(12-14-24)33-26(20-22-8-4-3-5-9-22)29-32(27(33)35)21-30-16-18-31(19-17-30)25-10-6-7-15-28-25/h3-15H,2,16-21H2,1H3/p+2