methyl 2-(4-acetyl-1H-1,2,3-triazol-1-yl)acetate

• ChemBase ID: 240974
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(nnn(c1)CC(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)Cn1nnc(c1)C(=O)C
• InChI: InChI=1S/C7H9N3O3/c1-5(11)6-3-10(9-8-6)4-7(12)13-2/h3H,4H2,1-2H3
• InChIKey: AWCSVOIKRWXZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-acetyl-1H-1,2,3-triazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-acetyl-1,2,3-triazol-1-yl)acetate
• Synonyms: methyl 2-(4-acetyl-1H-1,2,3-triazol-1-yl)acetate

Database IDs

• MDL Number: MFCD22421793
• PubChem SID: 164296884
• PubChem CID: 71756673

CALCULATED PROPERTIES

• Acid pKa: 14.020069
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41239494
• LogD (pH = 7.4): -0.41239485
• Log P: -0.41239476
• Molar Refractivity: 54.2029 cm^3
• Polarizability: 16.449884 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): -0.532

Product Information

• Purity: 95%