IUPAC name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
SMILES
c1ccc(c(c1)CC(Cn1c(=S)nc[nH]1)(C1(CC1)Cl)O)Cl
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
prothioconazole
IUPAC name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
SMILES
c1ccc(c(c1)CC(Cn1c(=S)nc[nH]1)(C1(CC1)Cl)O)Cl
INCHI
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
FORMULA
C14H15Cl2N3OS
Common name
prothioconazole
IUPAC name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Molecular weight
344.259
clogP
4.713
clogS
-4.207
HBond Acceptor
3
HBond Donor
2
Total Polar Surface Area
85.93
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00042 | propan-2-ol |
|
CC(O)C | 0.0278 |
| FDBF07466 | 2-(2-chlorophenyl)ethanol |
|
c1cc(c(cc1)Cl)CCO | 0.0003 |
| FDBF07467 | (1S)-1-(1-chlorocyclopropyl)ethanol |
|
C1(CC1)(Cl)[C@H](C)O | 0.0003 |
| FDBF07468 | (2S)-1-(2-chlorophenyl)propan-2-ol |
|
c1cc(c(cc1)Cl)C[C@@H](O)C | 0.0003 |
| FDBF07469 | 2-(1-chlorocyclopropyl)propan-2-ol |
|
C1(CC1)(Cl)C(C)(O)C | 0.0003 |
| FDBF07470 | chlorocyclopropane |
|
C1(CC1)Cl | 0.0003 |
8 ,
1
