4-[[5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[5-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[(4-ethyl-5-veratryl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C21H22N3O4S- MolecularWeight: 412.48208

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)[O-])CC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)[O-])CC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C21H23N3O4S/c1-4-24-19(12-15-7-10-17(27-2)18(11-15)28-3)22-23-21(24)29-13-14-5-8-16(9-6-14)20(25)26/h5-11H,4,12-13H2,1-3H3,(H,25,26)/p-1