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

Systemtic Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[(5-phenyl-4-piperonyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid methyl ester Formula: C25H21N3O4S MolecularWeight: 459.51694

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

InChI

InChI=1S/C25H21N3O4S/c1-30-24(29)20-10-7-17(8-11-20)15-33-25-27-26-23(19-5-3-2-4-6-19)28(25)14-18-9-12-21-22(13-18)32-16-31-21/h2-13H,14-16H2,1H3