IUPAC name
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
SMILES
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
Compound class
Antifungal Agents; 14-alpha Demethylase Inhibitors; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Dermatologicals; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Triazole Derivatives; Antimycotics for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For the treatment of fungal infections.
Common name
Fluconazole
IUPAC name
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
SMILES
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
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
FORMULA
C13H12F2N6O
Common name
Fluconazole
IUPAC name
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol
Molecular weight
306.271
clogP
0.714
clogS
-2.481
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
81.65
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00260 | 2-(1,2,4-triazol-1-yl)ethanol |
|
C(O)Cn1ncnc1 | 0.0007 |
| FDBF00261 | 1-methyl-1,2,4-triazole |
|
n1(ncnc1)C | 0.0038 |
| FDBF00262 | (1R)-1-(2,4-difluorophenyl)ethanol |
|
C(O)(C)c1c(cc(cc1)F)F | 0.0003 |
| FDBF00264 | (1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol |
|
C(O)(Cn1ncnc1)c2c(cc(cc2)F)F | 0.0003 |
| FDBF00265 | (2S)-1-(1,2,4-triazol-1-yl)propan-2-ol |
|
n1(ncnc1)CC(O)C | 0.0003 |
| FDBF00266 | 2-(2,4-difluorophenyl)propan-2-ol |
|
C(O)(C)(c1c(cc(cc1)F)F)C | 0.0003 |
| FDBF00267 | (2S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-ol |
|
C(O)(Cn1ncnc1)(c2c(cc(cc2)F)F)C | 0.0003 |
| FDBF00268 | (2R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-ol |
|
n1(ncnc1)CC(O)(C)c2c(cc(cc2)F)F | 0.0003 |
| FDBF00270 | 1H-1,2,4-triazole |
|
[nH]1ncnc1 | 0.0045 |
