1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 261264
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1cnn(c1)CC(c1ccc(cc1)Cl)O
• Canonical SMILES: OC(c1ccc(cc1)Cl)Cn1ncnc1
• InChI: InChI=1S/C10H10ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7,10,15H,5H2
• InChIKey: GANDFHBWHQFNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00690346
• PubChem SID: 164317174
• PubChem CID: 558062

CALCULATED PROPERTIES

• Acid pKa: 13.903454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4125372
• LogD (pH = 7.4): 1.412766
• Log P: 1.4127691
• Molar Refractivity: 69.5154 cm^3
• Polarizability: 21.967087 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.857

Product Information

• Purity: 95%