Back to Search
Molecule
Prothioconazole
CAS: 178928-70-6 · C14H15Cl2N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 178928-70-6
- Molecular Formula
- C14H15Cl2N3OS
- Molecular Mass
- 344.27 g/mol
Identifiers
CAS Registry Number
178928-70-6
SMILES
OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1
InChI Key
MNHVNIJQQRJYDH-UHFFFAOYSA-N
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)
Names and Synonyms
- Prothioconazole Synonym
- 3H-1,2,4-Triazole-3-thione, 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro- Synonym
- 2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione Synonym
- Prothioconazole Synonym
- JAU 6476 Synonym
- Proline (fungicide) Synonym
- Redigo Synonym
- Rudis Synonym
- Proline 480SC Synonym
- Joao Synonym
- Proline 275 Synonym
- 2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 139.1-144.5 °C | CAS Common Chemistry |
| Name | Prothioconazole | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| Molecular Mass | 344.27 g/mol | CAS Common Chemistry |
| 344.26700000000005 g/mol | RDKit | |
| 344.267 g/mol | RDKit | |
| 344.254 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Prothioconazole | CAS Common Chemistry |
| Canonical SMILES | S=C1NC=NN1CC(O)(CC=2C=CC=CC2Cl)C3(Cl)CC3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNHVNIJQQRJYDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.84 Ų | RDKit |
| LogP | 3.339290000000001 | RDKit |
| 3.3393 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 85.33550000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 343.03128846000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 344.27 g/mol. Edit any field — others recompute live.
