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

• ChemBase ID: 264302
• Molecular Formular: C10H10Cl2FN3O
• Molecular Mass: 278.1103032
• Monoisotopic Mass: 277.01849554
• SMILES: n1cnn(CC(=O)c2cc(F)ccc2)c1.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)C(=O)Cn1cncn1.Cl.Cl
• InChI: InChI=1S/C10H8FN3O.2ClH/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14;;/h1-4,6-7H,5H2;2*1H
• InChIKey: XZOPUELNDIKXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196307
• PubChem SID: 164320212
• PubChem CID: 45792544

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

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%