(2S)-2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate

Systemtic Name: (2S)-2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate Openeye Name: (2S)-2-[[5-(benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate CAS Name: (2S)-2-[[5-(2-benzofuranyl)-4-phenyl-1,2,4-triazol-3-yl]thio]hexanoate IUPAC Name: (2S)-2-[[5-(1-benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate Traditional Name: (2S)-2-[[5-(benzofuran-2-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]hexanoate Formula: C22H20N3O3S- MolecularWeight: 406.4775

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)[O-])SC1=NN=C(N1C2=CC=CC=C2)C3=CC4=CC=CC=C4O3

Isomeric SMILES

CCCC[C@@H](C(=O)[O-])SC1=NN=C(N1C2=CC=CC=C2)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C22H21N3O3S/c1-2-3-13-19(21(26)27)29-22-24-23-20(25(22)16-10-5-4-6-11-16)18-14-15-9-7-8-12-17(15)28-18/h4-12,14,19H,2-3,13H2,1H3,(H,26,27)/p-1/t19-/m0/s1