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871550-15-1 molecular structure
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2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

ChemBase ID: 165566
Molecular Formular: C15H14FN9O
Molecular Mass: 355.3297632
Monoisotopic Mass: 355.13053433
SMILES and InChIs

SMILES:
n1(CC(Cn2ncnc2)(c2ccc(cc2F)n2ncnc2)O)cncn1
Canonical SMILES:
Fc1cc(ccc1C(Cn1cncn1)(Cn1cncn1)O)n1cncn1
InChI:
InChI=1S/C15H14FN9O/c16-14-3-12(25-11-19-8-22-25)1-2-13(14)15(26,4-23-9-17-6-20-23)5-24-10-18-7-21-24/h1-3,6-11,26H,4-5H2
InChIKey:
MMBHIHSCHXTGOX-UHFFFAOYSA-N

Cite this record

CBID:165566 http://www.chembase.cn/molecule-165566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
IUPAC Traditional name
2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Synonyms
α-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol
Fluconazole USP Impurity B
4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole
CAS Number
871550-15-1
PubChem SID
162259699
PubChem CID
11624578

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D228850 external link Add to cart
PubChem 11624578 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 11624578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.779696  H Acceptors
H Donor LogD (pH = 5.5) -0.1830032 
LogD (pH = 7.4) -0.18245363  Log P -0.1824448 
Molar Refractivity 114.5189 cm3 Polarizability 33.34209 Å3
Polar Surface Area 112.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D228850 external link
4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole is an impurity of the antifungal agent Fluconazole (F421000).

REFERENCES

REFERENCES

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  • • Ramesh, B. et al.: J. Pharm. Res., 4, 1401 (2011)
  • • Al-Rimawi, F.: Jor. J. Chem., 4, 357 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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