1-[2-(2-chloroethoxy)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 282170
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: n1cnn(c1)CCOCCCl
• Canonical SMILES: ClCCOCCn1cncn1
• InChI: InChI=1S/C6H10ClN3O/c7-1-3-11-4-2-10-6-8-5-9-10/h5-6H,1-4H2
• InChIKey: FBCUVDLEVSDCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloroethoxy)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[2-(2-chloroethoxy)ethyl]-1,2,4-triazole
• Synonyms: 1-[2-(2-chloroethoxy)ethyl]-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD03727264
• PubChem SID: 180667701
• PubChem CID: 4711801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33186585
• LogD (pH = 7.4): 0.33209762
• Log P: 0.33210057
• Molar Refractivity: 54.5223 cm^3
• Polarizability: 16.160383 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%