1-(2,2-diethoxyethyl)-1H-1,2,4-triazole

• ChemBase ID: 285147
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: n1cnn(CC(OCC)OCC)c1
• Canonical SMILES: CCOC(Cn1ncnc1)OCC
• InChI: InChI=1S/C8H15N3O2/c1-3-12-8(13-4-2)5-11-7-9-6-10-11/h6-8H,3-5H2,1-2H3
• InChIKey: UUEDRXDKAPFPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18848505
• PubChem SID: 180670678
• PubChem CID: 60211557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6599065
• LogD (pH = 7.4): 0.6601264
• Log P: 0.6601292
• Molar Refractivity: 60.4573 cm^3
• Polarizability: 18.65583 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%