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

Systemtic Name: methyl 4-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H19N3O4S/c1-3-23-18(15-8-9-16-17(10-15)27-12-26-16)21-22-20(23)28-11-13-4-6-14(7-5-13)19(24)25-2/h4-10H,3,11-12H2,1-2H3