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

Systemtic Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-methyl-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(2-ethoxyphenyl)-1-piperazin-1-iumyl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 4-methyl-2-[(4-o-phenetylpiperazin-1-ium-1-yl)methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C21H27N6OS+ MolecularWeight: 411.54368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

Isomeric SMILES

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

InChI

InChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3/p+1