2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C17H13N3O4S MolecularWeight: 355.36782

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)O

InChI

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