3-[[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid

Systemtic Name: 3-[[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Openeye Name: 3-[[3-(1,3-benzodioxol-5-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid CAS Name: 3-[[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid IUPAC Name: 3-[[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Traditional Name: 3-[[3-(1,3-benzodioxol-5-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Formula: C17H13N3O4S MolecularWeight: 355.36782

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3CC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3CC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C17H13N3O4S/c21-16(22)12-3-1-2-10(6-12)8-20-15(18-19-17(20)25)11-4-5-13-14(7-11)24-9-23-13/h1-7H,8-9H2,(H,19,25)(H,21,22)