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

• ChemBase ID: 241451
• Molecular Formular: C5H10ClN3O
• Molecular Mass: 163.6054
• Monoisotopic Mass: 163.05123964
• SMILES: n1c([nH]nc1C)COC.Cl
• Canonical SMILES: COCc1[nH]nc(n1)C.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-4-6-5(3-9-2)8-7-4;/h3H2,1-2H3,(H,6,7,8);1H
• InChIKey: KTXRSEPXDKJNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565872
• PubChem SID: 164297361
• PubChem CID: 71756789

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

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.214

Product Information

• Purity: 95%