3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-sulfanyl-methyl]benzoic acid

Systemtic Name: 3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-sulfanyl-methyl]benzoic acid Openeye Name: 3-[[4-ethyl-5-(2-furyl)-1,2,4-triazol-3-yl]-sulfanyl-methyl]benzoic acid CAS Name: 3-[[4-ethyl-5-(2-furanyl)-1,2,4-triazol-3-yl]-mercaptomethyl]benzoic acid IUPAC Name: 3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-sulfanylmethyl]benzoic acid Traditional Name: 3-[[4-ethyl-5-(2-furyl)-1,2,4-triazol-3-yl]-mercapto-methyl]benzoic acid Formula: C16H15N3O3S MolecularWeight: 329.3736

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1C(C2=CC=CC(=C2)C(=O)O)S)C3=CC=CO3

Isomeric SMILES

CCN1C(=NN=C1C(C2=CC=CC(=C2)C(=O)O)S)C3=CC=CO3

InChI

InChI=1S/C16H15N3O3S/c1-2-19-14(12-7-4-8-22-12)17-18-15(19)13(23)10-5-3-6-11(9-10)16(20)21/h3-9,13,23H,2H2,1H3,(H,20,21)