methyl 2-(1H-1,2,4-triazol-1-yl)propanoate

• ChemBase ID: 40224
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(C(C(=O)OC)C)ncnc1
• Canonical SMILES: CC(n1cncn1)C(=O)OC
• InChI: InChI=1S/C6H9N3O2/c1-5(6(10)11-2)9-4-7-3-8-9/h3-5H,1-2H3
• InChIKey: RFJDARQHILPXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-1,2,4-triazol-1-yl)propanoate
• IUPAC Traditional name: methyl 2-(1,2,4-triazol-1-yl)propanoate
• Synonyms: Methyl 2-(1H-1,2,4-triazol-1-yl)propanoate; Methyl 2-(1H-1,2,4-triazol-1-yl)propionate; 1-(1-Methoxy-1-oxoprop-2-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00215246
• PubChem SID: 162044987
• PubChem CID: 2768671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09295961
• LogD (pH = 7.4): -0.092774525
• Log P: -0.09277216
• Molar Refractivity: 49.4831 cm^3
• Polarizability: 14.478255 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C @ 0.5mm Hg; 90°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%