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

Systemtic Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C20H21N4O2S+ MolecularWeight: 381.47134

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O2S/c27-20-23(13-22-10-4-5-11-22)21-19(24(20)16-6-2-1-3-7-16)15-8-9-17-18(12-15)26-14-25-17/h1-3,6-9,12H,4-5,10-11,13-14H2/p+1