1-(methoxymethyl)-1H-1,2,3-triazole-5-carbaldehyde

• ChemBase ID: 814216
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(nncc1C=O)COC
• Canonical SMILES: COCn1nncc1C=O
• InChI: InChI=1S/C5H7N3O2/c1-10-4-8-5(3-9)2-6-7-8/h2-3H,4H2,1H3
• InChIKey: NFQZRHBROBRYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-1H-1,2,3-triazole-5-carbaldehyde
• IUPAC Traditional name: 3-(methoxymethyl)-1,2,3-triazole-4-carbaldehyde
• Synonyms: 1-(methoxymethyl)-1H-1,2,3-triazole-5-carbaldehyde

Database IDs

• CAS Number: 1196155-45-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2841415
• LogD (pH = 7.4): -0.28414106
• Log P: -0.28414106
• Molar Refractivity: 45.6329 cm^3
• Polarizability: 12.658091 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%