Fluconazole

Athanor · official

C₁₃H₁₂F₂N₆O · 306.27 g/mol

IUPAC name: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Also called Diflucan, triazole antifungal

Drugs Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerHarmful if swallowed · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation · May damage fertility or the unborn child · May cause harm to breast-fed children · May cause damage to organs · Harmful to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Synonyms: Diflucan, triazole antifungal, Triflucan
+ 36 more
Biozolene, Elazor, Fluconazol, Zoltec, Flucostat, difluconazole, Fluconazolum, Flucazol, Flunizol, Pritenzol, 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol, 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol, UK 49858, UK-49858, Alkanazole, DTXSID3020627, Fluconazoli, DIFLUCAN IN SODIUM CHLORIDE 0.9%, 1H-1,2,4-Triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, 8VZV102JFY, Fluconazole in sodium chloride 0.9%, NSC-758661, DIFLUCAN IN DEXTROSE 5% IN PLASTIC CONTAINER, UK-49,858, BAYT006267, 2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol, BAYT-006267, Fluconazole in dextrose 5% in plastic container, DTXCID10627, alpha-(2,4-Difluorophenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol, Fluconazole in sodium chloride 0.9% in plastic container, CHEBI:46081, DIFLUCAN IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER, Apo Fluconazole, Fluconazol Isis
Molecular formula: C₁₃H₁₂F₂N₆O
Empirical formula: C₁₃H₁₂F₂N₆O
Molecular weight: 306.27 g/mol
Exact mass: 306.10407
CAS number: 86386-73-4
PubChem CID: 3365
Canonical SMILES: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
Isomeric SMILES: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)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
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance: White crystalline powder[1]
Solubility in water: Slightly soluble in water and saline[1]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Poorly soluble in water but can be dissolved in organic solvents such as chloroform, propylene glycol, and polyethoxylated castor oil (preparation for IV use but dangerous for dogs) [1] Hazardous Substances Data Bank (HSDB)cites Kahn, C.M. (Ed.); The Merck Veterinary Manual 9th ed. Merck & Co. Whitehouse Station, NJ. 2005, p. 2101
–shown Slightly soluble in water and saline [1] Hazardous Substances Data Bank (HSDB)cites Physicians Desk Reference. 59th ed. Thomson PDR. Montvale, NJ 2005., p. 2605

Value	As written	Source
–	Poorly soluble in water but can be dissolved in organic solvents such as chloroform, propylene glycol, and polyethoxylated castor oil (preparation for IV use but dangerous for dogs)	[1] Hazardous Substances Data Bank (HSDB)cites Kahn, C.M. (Ed.); The Merck Veterinary Manual 9th ed. Merck & Co. Whitehouse Station, NJ. 2005, p. 2101
–shown	Slightly soluble in water and saline	[1] Hazardous Substances Data Bank (HSDB)cites Physicians Desk Reference. 59th ed. Thomson PDR. Montvale, NJ 2005., p. 2605

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 22
Rings: 3
Aromatic rings: 3
Fraction sp³ carbons (Fsp3): 0.23
H-bond donors: 1
H-bond acceptors: 5 computed here · PubChem 7
Rotatable bonds: 5
TPSA (Å²): 81.6 computed here · PubChem 81.7
Formal charge: 0
XLogP3: 0.4 PubChem
Complexity: 358 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C50.98%
H3.95%
F12.41%
N27.44%
O5.22%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.74 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.41 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.77 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 306.28
log P ≤ 5 (Crippen): 0.74
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 5

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 197 company reports to ECHA. Source [2].

Harmful or irritant
Health hazard

H302Harmful if swallowed (99.5% of reports)
H315Causes skin irritation (68.5% of reports)
H319Causes serious eye irritation (57.4% of reports)
H335May cause respiratory irritation (29.4% of reports)
H360May damage fertility or the unborn child (54.3% of reports)
H362May cause harm to breast-fed children (47.7% of reports)
H371May cause damage to organs (31% of reports)
H412Harmful to aquatic life with long lasting effects (46.7% of reports)

Precautionary statements: P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (3)

[2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.5% (1 of 197) of reports.
[2] European Chemicals Agency (ECHA) · 197 reports · DangerH302, H315, H319, H335, H360, H362, H371, H412
[2] European Chemicals Agency (ECHA) · WarningH302, H315, H319, H335

Storage

Fluconazole tablets should be stored in tight containers at a temperature less than 30 °C; fluconazole powder for oral suspension should be stored at a temperature less than 30 °C.[1]

Safety data sheets on the supplier’s page: Biorbyt, Ambinter, VladaChem.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.