3-(1H-1,2,4-triazol-1-yl)propanoic acid

• ChemBase ID: 30681
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1cnn(c1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cncn1
• InChI: InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
• InChIKey: KIJGYTNIFKJHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76686-84-5
• MDL Number: MFCD02932735
• PubChem SID: 160993988
• PubChem CID: 565945

CALCULATED PROPERTIES

• Acid pKa: 3.5728874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5769868
• LogD (pH = 7.4): -3.95011
• Log P: -0.80429447
• Molar Refractivity: 44.9195 cm^3
• Polarizability: 12.43333 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 178 - 180°C
• Partition Coefficient: -1.635
• Hydrophobicity(logP): -0.51

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%