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

Systemtic Name: 4-ethyl-5-(2-methylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-ethyl-5-(o-tolyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-ethyl-5-(2-methylphenyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-ethyl-5-(2-methylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-ethyl-5-(o-tolyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C21H28N6S+2 MolecularWeight: 396.55222

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=CC=C4C

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=CC=C4C

InChI

InChI=1S/C21H26N6S/c1-3-26-20(18-9-5-4-8-17(18)2)23-27(21(26)28)16-24-12-14-25(15-13-24)19-10-6-7-11-22-19/h4-11H,3,12-16H2,1-2H3/p+2