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

Systemtic Name: 5-(4-ethylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 5-(4-ethylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione CAS Name: 5-(4-ethylphenyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(4-ethylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 5-(4-ethylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Formula: C20H26N6S+2 MolecularWeight: 382.52564

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C20H24N6S/c1-2-16-6-8-17(9-7-16)19-22-20(27)26(23-19)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,2,11-15H2,1H3,(H,22,23,27)/p+2