3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid

• ChemBase ID: 59288
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: Clc1nc([nH]n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc(n[nH]1)Cl
• InChI: InChI=1S/C5H6ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
• InChIKey: UYZDCYGGFIDYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243250-11-4
• MDL Number: MFCD17078868
• PubChem SID: 162064051
• PubChem CID: 51000313

CALCULATED PROPERTIES

• Acid pKa: 3.0080094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.008793
• LogD (pH = 7.4): -3.0672295
• Log P: 0.447388
• Molar Refractivity: 39.7521 cm^3
• Polarizability: 14.542711 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false