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

Systemtic Name: 4-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-sulfanyl-methyl]benzoic acid Openeye Name: 4-[[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-sulfanyl-methyl]benzoic acid CAS Name: 4-[[3-(2-furanyl)-1H-1,2,4-triazol-5-yl]-mercaptomethyl]benzoic acid IUPAC Name: 4-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-sulfanylmethyl]benzoic acid Traditional Name: 4-[[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-mercapto-methyl]benzoic acid Formula: C14H11N3O3S MolecularWeight: 301.32044

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Descriptors Computed from Structure

Canonical SMILES:

C1=COC(=C1)C2=NNC(=N2)C(C3=CC=C(C=C3)C(=O)O)S

Isomeric SMILES

C1=COC(=C1)C2=NNC(=N2)C(C3=CC=C(C=C3)C(=O)O)S

InChI

InChI=1S/C14H11N3O3S/c18-14(19)9-5-3-8(4-6-9)11(21)13-15-12(16-17-13)10-2-1-7-20-10/h1-7,11,21H,(H,18,19)(H,15,16,17)