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

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate CAS Name: 4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]benzoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate Traditional Name: 4-[3-methyl-5-(methylthio)-1,2,4-triazol-4-yl]benzoic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4)SC

Isomeric SMILES

CC1=NN=C(N1C2=CC=C(C=C2)C(=O)OCC(=O)NCC3=CC4=C(C=C3)OCO4)SC

InChI

InChI=1S/C21H20N4O5S/c1-13-23-24-21(31-2)25(13)16-6-4-15(5-7-16)20(27)28-11-19(26)22-10-14-3-8-17-18(9-14)30-12-29-17/h3-9H,10-12H2,1-2H3,(H,22,26)