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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

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