2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

Systemtic Name: 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Openeye Name: 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid CAS Name: 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]propanoic acid IUPAC Name: 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Traditional Name: 2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]propionic acid Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)SC1=NN=C(N1C2=CC=CC=C2)COC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)O)SC1=NN=C(N1C2=CC=CC=C2)COC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-12(17(23)24)28-18-20-19-16(21(18)13-5-3-2-4-6-13)11-27-15-9-7-14(8-10-15)22(25)26/h2-10,12H,11H2,1H3,(H,23,24)