1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 264244
• Molecular Formular: C10H9ClFN3O
• Molecular Mass: 241.6493632
• Monoisotopic Mass: 241.04181782
• SMILES: n1cnn(CC(=O)c2cc(F)ccc2)c1.Cl
• Canonical SMILES: Fc1cccc(c1)C(=O)Cn1cncn1.Cl
• InChI: InChI=1S/C10H8FN3O.ClH/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14;/h1-4,6-7H,5H2;1H
• InChIKey: IZLPDZHIJIGLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone hydrochloride
• Synonyms: 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD13196288
• PubChem SID: 164320154
• PubChem CID: 45792523

CALCULATED PROPERTIES

• Acid pKa: 14.386346
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0893017
• LogD (pH = 7.4): 1.0895078
• Log P: 1.0895106
• Molar Refractivity: 64.2536 cm^3
• Polarizability: 19.310371 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%