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

• ChemBase ID: 17604
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1(cncn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cncn1
• InChI: InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)
• InChIKey: RXDBSQXFIWBJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC Traditional name: 1,2,4-triazol-1-ylacetic acid
• Synonyms: [1,2,4]Triazol-1-yl-acetic acid; (1H-1,2,4-Triazol-1-yl)acetic acid; 1H-1,2,4-Triazol-1-ylacetic acid; 1H-1,2,4-Triazole-1-acetic acid; 1H-1,2,4-三唑-1-乙酸

Database IDs

• CAS Number: 28711-29-7
• MDL Number: MFCD00036051
• PubChem SID: 160980911
• PubChem CID: 1810180

CALCULATED PROPERTIES

• Acid pKa: 3.194994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2961607
• LogD (pH = 7.4): -4.2852464
• Log P: -1.2627583
• Molar Refractivity: 40.2201 cm^3
• Polarizability: 10.630646 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C; 201-205°C
• Partition Coefficient: -1.723
• Hydrophobicity(logP): -0.653

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 95+%; 97%