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

• ChemBase ID: 41429
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1cnn(CC(=O)OC)c1
• Canonical SMILES: COC(=O)Cn1cncn1
• InChI: InChI=1S/C5H7N3O2/c1-10-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
• InChIKey: KRKABMNEWUTJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106535-16-4
• MDL Number: MFCD02186570
• PubChem SID: 162046192
• PubChem CID: 1477655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6617367
• LogD (pH = 7.4): -0.6615389
• Log P: -0.6615364
• Molar Refractivity: 44.9892 cm^3
• Polarizability: 12.663571 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C @ 0.3 mBar; 80°C/0.3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%