IUPAC name
β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
SMILES
CC(C)(C)C(C(n1cncn1)Oc1ccc(cc1)c1ccccc1)O
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
bitertanol
IUPAC name
β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
SMILES
CC(C)(C)C(C(n1cncn1)Oc1ccc(cc1)c1ccccc1)O
INCHI
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
FORMULA
C20H23N3O2
Common name
bitertanol
IUPAC name
β-([1,1'-biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
Molecular weight
337.416
clogP
2.944
clogS
-3.848
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
60.17
Number of Rings
3
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF00215 | 2-phenoxyethanol |
|
C(Oc1ccccc1)CO | 0.0072 |
| FDBF06794 | (2S)-3,3-dimethylbutane-1,2-diol |
|
OC[C@@H](O)C(C)(C)C | 0.0007 |
16 ,
2
