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

• ChemBase ID: 39593
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: C(n1ncnc1)(C(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)C(n1ncnc1)(C)C
• InChI: InChI=1S/C8H13N3O2/c1-4-13-7(12)8(2,3)11-6-9-5-10-11/h5-6H,4H2,1-3H3
• InChIKey: KEZINXZYOGWBDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate
• Synonyms: Ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD00202105
• PubChem SID: 161002900
• PubChem CID: 2764837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69662625
• LogD (pH = 7.4): 0.69679946
• Log P: 0.69680166
• Molar Refractivity: 58.945 cm^3
• Polarizability: 18.12353 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C @ 2 mm Hg; 96°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%