5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C21H23N4O2S+ MolecularWeight: 395.49792

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

Isomeric SMILES

C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

InChI

InChI=1S/C21H22N4O2S/c28-21-24(14-23-11-5-2-6-12-23)22-20(25(21)17-7-3-1-4-8-17)16-9-10-18-19(13-16)27-15-26-18/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2/p+1