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

Systemtic Name: 4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-phenyl-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C18H22N6S+2 MolecularWeight: 354.47248

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=S)N(C=N2)C3=CC=CC=C3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=S)N(C=N2)C3=CC=CC=C3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C18H20N6S/c25-18-23(16-6-2-1-3-7-16)14-20-24(18)15-21-10-12-22(13-11-21)17-8-4-5-9-19-17/h1-9,14H,10-13,15H2/p+2