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

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

C1=CC=C(C=C1)N2C(=NN=C2SCCC(=O)O)COC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCCC(=O)O)COC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c23-17(24)10-11-28-18-20-19-16(21(18)13-4-2-1-3-5-13)12-27-15-8-6-14(7-9-15)22(25)26/h1-9H,10-12H2,(H,23,24)