4-[2-[[5-[(1,3-benzodioxol-5-ylcarbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[[5-[(1,3-benzodioxol-5-ylcarbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[5-[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[[5-[(1,3-benzodioxole-5-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[[4-ethyl-5-[(piperonyloylamino)methyl]-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid Formula: C22H21N5O6S MolecularWeight: 483.49704

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)O)CNC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)O)CNC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H21N5O6S/c1-2-27-18(10-23-20(29)14-5-8-16-17(9-14)33-12-32-16)25-26-22(27)34-11-19(28)24-15-6-3-13(4-7-15)21(30)31/h3-9H,2,10-12H2,1H3,(H,23,29)(H,24,28)(H,30,31)