3-(3-ethoxy-4-phenylmethoxy-phenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

Systemtic Name: 3-(3-ethoxy-4-phenylmethoxy-phenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid Openeye Name: 3-(4-benzyloxy-3-ethoxy-phenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid CAS Name: 3-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-2-propenoic acid IUPAC Name: 3-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid Traditional Name: 3-(4-benzoxy-3-ethoxy-phenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acrylic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C=C(C(=O)O)SC2=NNC(=N2)C)OCC3=CC=CC=C3

Isomeric SMILES

CCOC1=C(C=CC(=C1)C=C(C(=O)O)SC2=NNC(=N2)C)OCC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-3-27-18-11-16(9-10-17(18)28-13-15-7-5-4-6-8-15)12-19(20(25)26)29-21-22-14(2)23-24-21/h4-12H,3,13H2,1-2H3,(H,25,26)(H,22,23,24)