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

Systemtic Name: 5-(furan-2-yl)-4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-(2-furyl)-4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(2-furanyl)-4-phenyl-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(furan-2-yl)-4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-(2-furyl)-4-phenyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C22H24N6OS+2 MolecularWeight: 420.53056

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C22H22N6OS/c30-22-27(17-25-12-14-26(15-13-25)20-10-4-5-11-23-20)24-21(19-9-6-16-29-19)28(22)18-7-2-1-3-8-18/h1-11,16H,12-15,17H2/p+2