5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C21H23N4O2S+ MolecularWeight: 395.49792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3COC4=CC=CC=C4O3)C5=CC=CC=C5

Isomeric SMILES

C1CC[NH+](C1)CN2C(=S)N(C(=N2)[C@@H]3COC4=CC=CC=C4O3)C5=CC=CC=C5

InChI

InChI=1S/C21H22N4O2S/c28-21-24(15-23-12-6-7-13-23)22-20(25(21)16-8-2-1-3-9-16)19-14-26-17-10-4-5-11-18(17)27-19/h1-5,8-11,19H,6-7,12-15H2/p+1/t19-/m0/s1