3-(diethoxymethyl)-4H-1,2,4-triazole

• ChemBase ID: 236794
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: c1(nnc[nH]1)C(OCC)OCC
• Canonical SMILES: CCOC(c1[nH]cnn1)OCC
• InChI: InChI=1S/C7H13N3O2/c1-3-11-7(12-4-2)6-8-5-9-10-6/h5,7H,3-4H2,1-2H3,(H,8,9,10)
• InChIKey: SOVTYEAZFLNKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369859
• PubChem SID: 164292704
• PubChem CID: 54316892

CALCULATED PROPERTIES

• Acid pKa: 8.543835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.089173935
• LogD (pH = 7.4): -0.115690045
• Log P: -0.088729955
• Molar Refractivity: 45.5699 cm^3
• Polarizability: 16.90937 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.495

Product Information

• Purity: 95%