IUPAC name
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILES
CCCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
propiconazole
IUPAC name
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
SMILES
CCCC1COC(Cn2cncn2)(c2ccc(cc2Cl)Cl)O1
INCHI
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
FORMULA
C15H17Cl2N3O2
Common name
propiconazole
IUPAC name
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
Molecular weight
342.220
clogP
3.502
clogS
-4.666
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
49.17
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00519 | 2-methyl-1,3-dioxolane |
|
O1C(OCC1)C | 0.0027 |
| FDBF00534 | 1,3-dioxolane |
|
O1COCC1 | 0.0034 |
| FDBF06961 | (2S,4S)-2,4-dimethyl-1,3-dioxolane |
|
C[C@@H]1O[C@@H](C)CO1 | 0.0007 |
| FDBF07461 | (4S)-4-propyl-1,3-dioxolane |
|
C(CC)[C@@H]1OCOC1 | 0.0003 |
| FDBF07462 | (2S,4S)-2-methyl-4-propyl-1,3-dioxolane |
|
C(CC)[C@@H]1O[C@@H](C)OC1 | 0.0003 |
11 ,
2
