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

• ChemBase ID: 248479
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1cnn(CC(C(=O)O)N)c1
• Canonical SMILES: NC(C(=O)O)Cn1cncn1
• InChI: InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)
• InChIKey: XVWFTOJHOHJIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00077168
• PubChem SID: 164304389
• PubChem CID: 5216290

CALCULATED PROPERTIES

• Acid pKa: 0.8172294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.65579
• LogD (pH = 7.4): -3.669384
• Log P: -3.6556468
• Molar Refractivity: 47.9152 cm^3
• Polarizability: 13.957373 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.269

Product Information

• Purity: 95%