IUPAC name
α-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-α-(1-methylethyl)-1H-1,2,4-triazole-1-ethanol
SMILES
CC(C)C(Cn1cncn1)(c1ccc(cc1C(F)(F)F)Oc1ccc(cc1)Cl)O
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
ipfentrifluconazole
IUPAC name
α-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-α-(1-methylethyl)-1H-1,2,4-triazole-1-ethanol
SMILES
CC(C)C(Cn1cncn1)(c1ccc(cc1C(F)(F)F)Oc1ccc(cc1)Cl)O
INCHI
InChI=1S/C20H19ClF3N3O2/c1-13(2)19(28,10-27-12-25-11-26-27)17-8-7-16(9-18(17)20(22,23)24)29-15-5-3-14(21)4-6-15/h3-9,11-13,28H,10H2,1-2H3
FORMULA
C20H19ClF3N3O2
Common name
ipfentrifluconazole
IUPAC name
α-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-α-(1-methylethyl)-1H-1,2,4-triazole-1-ethanol
Molecular weight
425.832
clogP
4.453
clogS
-5.552
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
60.17
Number of Rings
3
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF01437 | 4-chlorophenol |
|
Oc1ccc(cc1)Cl | 0.0072 |
| FDBF07241 | (1S)-2-methyl-1-phenylpropan-1-ol |
|
c1(ccccc1)[C@H](C(C)C)O | 0.0003 |
| FDBF07242 | (2S)-3-methyl-2-phenylbutan-2-ol |
|
c1(ccccc1)[C@](C)(C(C)C)O | 0.0003 |
| FDBF07246 | (S)-4-(1-hydroxy-2-methylpropyl)-3-(trifluoromethyl)phenol |
|
c1(c(cc(cc1)O)C(F)(F)F)[C@H](C(C)C)O | 0.0003 |
| FDBF07247 | (S)-4-(2-hydroxy-3-methylbutan-2-yl)phenol |
|
c1(ccc(cc1)O)[C@](C)(C(C)C)O | 0.0003 |
17 ,
2
