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

Systemtic Name: ethyl 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzofuran-2-carboxylate CAS Name: 3-[[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]coumarilic acid ethyl ester Formula: C27H21N3O5S MolecularWeight: 499.53774

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2O1)CSC3=NN=C(N3C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)CSC3=NN=C(N3C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H21N3O5S/c1-2-32-26(31)24-20(19-10-6-7-11-21(19)35-24)15-36-27-29-28-25(30(27)18-8-4-3-5-9-18)17-12-13-22-23(14-17)34-16-33-22/h3-14H,2,15-16H2,1H3