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

• ChemBase ID: 240426
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: n1c(nn(c1)CC(=O)O)C#N
• Canonical SMILES: OC(=O)Cn1cnc(n1)C#N
• InChI: InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)
• InChIKey: FFPPDHULQMPMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17241706
• PubChem SID: 164296336
• PubChem CID: 60710203

CALCULATED PROPERTIES

• Acid pKa: 1.0618051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8112879
• LogD (pH = 7.4): -3.8681931
• Log P: -0.27801162
• Molar Refractivity: 45.6026 cm^3
• Polarizability: 12.516429 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -1.509

Product Information

• Purity: 95%