ethyl 3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzofuran-2-carboxylate CAS Name: 3-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]coumarilic acid ethyl ester Formula: C20H17N3O3S MolecularWeight: 379.43228

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2O1)CSC3=NNC(=N3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)CSC3=NNC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C20H17N3O3S/c1-2-25-19(24)17-15(14-10-6-7-11-16(14)26-17)12-27-20-21-18(22-23-20)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,22,23)