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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-phenyl-4-piperonyl-2-(pyrrolidin-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+](C1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5

InChI

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