ethyl 5-bromanyl-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 5-bromanyl-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-bromo-benzofuran-2-carboxylate CAS Name: 5-bromo-3-[[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-bromo-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]-5-bromo-coumarilic acid ethyl ester Formula: C22H19BrN4O3S MolecularWeight: 499.38026

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=NN=C(N3CC=C)C4=CC=NC=C4

Isomeric SMILES

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=NN=C(N3CC=C)C4=CC=NC=C4

InChI

InChI=1S/C22H19BrN4O3S/c1-3-11-27-20(14-7-9-24-10-8-14)25-26-22(27)31-13-17-16-12-15(23)5-6-18(16)30-19(17)21(28)29-4-2/h3,5-10,12H,1,4,11,13H2,2H3