Common name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
IUPAC name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILES
C(O)(Cn1ncnc1)c2c(cc(cc2)F)F
Common name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
IUPAC name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILES
C(O)(Cn1ncnc1)c2c(cc(cc2)F)F
INCHI
InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m1/s1
FORMULA
C10H9F2N3O
Common name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
IUPAC name
(1S)-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
Molecular weight
226.203
clogP
0.525
clogS
-2.246
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
52.79
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00085 | Fluconazole |
|
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; | For the treatment of fungal infections. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand.mol2 | 2c1p | 0.607477 | -8.82 | [C@@H]([C@@H](Cc1ccc(cc1)F)O)(c1ccc(cc1)C#N)n1cncn1 | 25 |
| 2vvt_ligand_2_23.mol2 | 2vvt | 0.471698 | -6.86 | c1(c(cccc1F)F)C[n+]1c2ncncc2[nH]c1 | 18 |
| 2c5y_ligand_2_0.mol2 | 2c5y | 0.448276 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 2c5x_ligand_2_0.mol2 | 2c5x | 0.448276 | -6.73 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 5afv_ligand_2_8.mol2 | 5afv | 0.448276 | -6.35 | C([n+]1c[nH]cn1)c1ccccc1 | 12 |
| 2c1p_ligand_3_3.mol2 | 2c1p | 0.441558 | -5.92 | c1[nH][n+](cn1)C[C@@H](C)O | 9 |
| 1c4v_ligand_3_53.mol2 | 1c4v | 0.433628 | -7.81 | C(c1ccccc1)Cn1c(=O)n2n(C[C@@H](CC2)C)c1=O | 20 |
| 1c4y_ligand_3_28.mol2 | 1c4y | 0.433628 | -7.70 | C(Cc1ccccc1)n1c(=O)n2n(c1=O)CC[C@H](C2)C | 20 |
| 1c4v_ligand_3_52.mol2 | 1c4v | 0.433628 | -7.26 | C(Cn1c(=O)n2n(C[C@@H](CC2)C)c1=O)c1ccccc1 | 20 |
101 ,
11
