1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 142018
• Molecular Formular: C10H7F2N3O
• Molecular Mass: 223.1788864
• Monoisotopic Mass: 223.0557183
• SMILES: c1cc(c(cc1F)F)C(=O)Cn1cncn1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)Cn1cncn1
• InChI: InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
• InChIKey: XCHRPVARHBCFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone; 2,4-Difluoro-α-(1H-1,2,4-triazolyl)acetophenone; 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone; 2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone; 2,4-Difluoro-α-(1H-1,2,4-triazolyl)acetophenone; 2,4-二氟-α-(1H-1,2,4-三唑基)乙酰苯

Database IDs

• CAS Number: 86404-63-9
• MDL Number: MFCD02093825
• PubChem SID: 162236250; 24882812
• PubChem CID: 588080

CALCULATED PROPERTIES

• Acid pKa: 13.874367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2320036
• LogD (pH = 7.4): 1.2322097
• Log P: 1.2322124
• Molar Refractivity: 64.47 cm^3
• Polarizability: 19.110939 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 103-105°C; 103-107 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C10H7F2N3O

DETAILS

Sigma Aldrich - 636886

Packaging
5 g in glass bottle

Toronto Research Chemicals - D445885

Antifungal activity, particularly toward Candida albicans and Candida parapsilosis

REFERENCES

• Upadhayaya, R., et al.: Eur. J. Med. Chem., 39, 579 (2004)
• Sheng, C., et al.: J. Med. Chem., 49, 2512 (2004)