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

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-oxidanylpiperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-hydroxy-1-piperidin-1-iumyl]methyl]-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-2-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione Formula: C21H23N4O3S+ MolecularWeight: 411.49732

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)O

Isomeric SMILES

C1C[C@H](C[NH+](C1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5)O

InChI

InChI=1S/C21H22N4O3S/c26-17-7-4-10-23(12-17)13-24-21(29)25(16-5-2-1-3-6-16)20(22-24)15-8-9-18-19(11-15)28-14-27-18/h1-3,5-6,8-9,11,17,26H,4,7,10,12-14H2/p+1/t17-/m1/s1