5-(methoxymethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 240418
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c([nH]nc1C)COC
• Canonical SMILES: COCc1[nH]nc(n1)C
• InChI: InChI=1S/C5H9N3O/c1-4-6-5(3-9-2)8-7-4/h3H2,1-2H3,(H,6,7,8)
• InChIKey: SKGYUAPCEREGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14611319
• PubChem SID: 164296328
• PubChem CID: 61278361

CALCULATED PROPERTIES

• Acid pKa: 11.161675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1279694
• LogD (pH = 7.4): 0.1279292
• Log P: 0.12800266
• Molar Refractivity: 34.438 cm^3
• Polarizability: 12.434789 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%