3-[[5-(1-benzofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[5-(1-benzofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(benzofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(2-benzofuranyl)-4-propyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(1-benzofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(benzofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC4=CC=CC=C4O3

Isomeric SMILES

CCCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C21H19N3O3S/c1-2-10-24-19(18-12-15-7-3-4-9-17(15)27-18)22-23-21(24)28-13-14-6-5-8-16(11-14)20(25)26/h3-9,11-12H,2,10,13H2,1H3,(H,25,26)