2-[2-(1H-1,2,4-triazol-1-yl)ethoxy]ethan-1-ol

• ChemBase ID: 270122
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: n1cnn(c1)CCOCCO
• Canonical SMILES: OCCOCCn1cncn1
• InChI: InChI=1S/C6H11N3O2/c10-2-4-11-3-1-9-6-7-5-8-9/h5-6,10H,1-4H2
• InChIKey: WDYKYRPBZOITIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,4-triazol-1-yl)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(1,2,4-triazol-1-yl)ethoxy]ethanol
• Synonyms: 2-[2-(1H-1,2,4-triazol-1-yl)ethoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD12785460
• PubChem SID: 164326032
• PubChem CID: 50990683

CALCULATED PROPERTIES

• Acid pKa: 15.121204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.022726
• LogD (pH = 7.4): -1.0224942
• Log P: -1.0224913
• Molar Refractivity: 51.4713 cm^3
• Polarizability: 14.939243 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.376

Product Information

• Purity: 95%