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

• ChemBase ID: 239440
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1(ncnc1)c1cc(c(cc1)C(O)C)Cl
• Canonical SMILES: CC(c1ccc(cc1Cl)n1cncn1)O
• InChI: InChI=1S/C10H10ClN3O/c1-7(15)9-3-2-8(4-10(9)11)14-6-12-5-13-14/h2-7,15H,1H3
• InChIKey: WHZYVSKVEUOIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20297170
• PubChem SID: 164295350
• PubChem CID: 64326273

CALCULATED PROPERTIES

• Acid pKa: 14.62481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6257168
• LogD (pH = 7.4): 1.6258134
• Log P: 1.6258146
• Molar Refractivity: 59.6333 cm^3
• Polarizability: 22.702753 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%