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

• ChemBase ID: 283622
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1c(nn(c1)CCC(=O)O)N
• Canonical SMILES: Nc1nn(cn1)CCC(=O)O
• InChI: InChI=1S/C5H8N4O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H2,6,8)(H,10,11)
• InChIKey: IRWIBRVWUGWMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969618
• PubChem SID: 180669153
• PubChem CID: 19620639

CALCULATED PROPERTIES

• Acid pKa: 3.6037676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6785696
• LogD (pH = 7.4): -4.084952
• Log P: -0.9310932
• Molar Refractivity: 49.5659 cm^3
• Polarizability: 13.601904 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.289

Product Information

• Purity: 95%