2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)(2H4)propan-2-ol

• ChemBase ID: 169025
• Molecular Formular: C13H12F2N6O
• Molecular Mass: 306.2707864
• Monoisotopic Mass: 306.10406547
• SMILES: n1(CC(Cn2ncnc2)(c2ccc(cc2F)F)O)cncn1
• Canonical SMILES: Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O
• InChI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
• InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)(^2H₄)propan-2-ol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)(^2H₄)propan-2-ol
• Synonyms: α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-ethanol-d4; 1-(2,4-Difluorophenyl)-1,1-bis[(1H-1,2,4-triazol-1-yl)methyl]methanol-d4; Biozolene-d4; Diflucan-d4; Difluconazole-d4; Elazor-d4; Fluconal-d4; Flucostat-d4; Flumycon-d4; Flunazol-d4; Flusol-d4; Fluzon-d4; Triflucan-d4; UK 49858-d4; Zoltec-d4; Fluconazole-d4

Database IDs

• PubChem SID: 162263157
• PubChem CID: 25216506

CALCULATED PROPERTIES

• Acid pKa: 12.707209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5604975
• LogD (pH = 7.4): 0.56095034
• Log P: 0.56095827
• Molar Refractivity: 97.1995 cm^3
• Polarizability: 27.065567 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 138-140°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F421002

Labelled Fluconazole (F421000). Used as an antifungal.

REFERENCES

• Richardson, K., et al.: Antimicrob. Ag. Chemother., 27, 832 (1985)