3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 266470
• Molecular Formular: C7H7N5O3
• Molecular Mass: 209.16218
• Monoisotopic Mass: 209.05488911
• SMILES: c1(c2nnc[nH]2)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc(no1)c1nnc[nH]1
• InChI: InChI=1S/C7H7N5O3/c13-5(14)2-1-4-10-7(12-15-4)6-8-3-9-11-6/h3H,1-2H2,(H,13,14)(H,8,9,11)
• InChIKey: DUIBXJOZTRZEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD11203663
• PubChem SID: 164322380
• PubChem CID: 29078367

CALCULATED PROPERTIES

• Acid pKa: 4.038856
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2002878
• LogD (pH = 7.4): -4.241141
• Log P: -0.71834826
• Molar Refractivity: 70.5556 cm^3
• Polarizability: 17.340153 Å^3
• Polar Surface Area: 117.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): -1.524

Product Information

• Purity: 95%