5-(1,3-benzodioxol-5-yl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1-piperidin-1-iumyl)methyl]-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione Formula: C22H25N4O2S+ MolecularWeight: 409.5245

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

Isomeric SMILES

CC1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

InChI

InChI=1S/C22H24N4O2S/c1-16-9-11-24(12-10-16)14-25-22(29)26(18-5-3-2-4-6-18)21(23-25)17-7-8-19-20(13-17)28-15-27-19/h2-8,13,16H,9-12,14-15H2,1H3/p+1