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

• ChemBase ID: 171796
• Molecular Formular: C13H12F2N6O
• Molecular Mass: 306.2707864
• Monoisotopic Mass: 306.10406547
• SMILES: n1(CC(Cn2cnnc2)(c2ccc(cc2F)F)O)cncn1
• Canonical SMILES: Fc1ccc(c(c1)F)C(Cn1cnnc1)(Cn1ncnc1)O
• InChI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-17-18-9-20)5-21-7-16-6-19-21/h1-3,6-9,22H,4-5H2
• InChIKey: SAXXZPKHUDPGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol
• Synonyms: α-(2,4-Difluorophenyl)-α-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole-1-ethanol; Fluconazole USP Impurity A; Iso Fluconazole

Database IDs

• CAS Number: 89429-59-4
• PubChem SID: 164227706
• PubChem CID: 15788287

CALCULATED PROPERTIES

• Acid pKa: 12.770667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.036121756
• LogD (pH = 7.4): -0.03563582
• Log P: -0.035627753
• Molar Refractivity: 87.1897 cm^3
• Polarizability: 26.926691 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I816400

Iso Fluconazole is an impurity of Fluconazole (F421000). Fluconazole USP impurity A.

REFERENCES

• Rogers, T., et al.: Antimicrob. Agents Chemother., 30, 418 (1986)
• Itoh, H., et al.: Chem. Pharmaceut. Bull., 48, 1148 (1986)