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

• ChemBase ID: 41958
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: C(n1ncnc1)(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(n1ncnc1)(C)C
• InChI: InChI=1S/C7H11N3O2/c1-7(2,6(11)12-3)10-5-8-4-9-10/h4-5H,1-3H3
• InChIKey: KCMRGLWXNLKKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659569
• PubChem SID: 162046721
• PubChem CID: 2764199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3398183
• LogD (pH = 7.4): 0.3399915
• Log P: 0.33999372
• Molar Refractivity: 54.1964 cm^3
• Polarizability: 16.298668 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96 °C @ 1 mBar; 96°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%