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Molecule
Metribuzin
CAS: 21087-64-9 · C8H14N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21087-64-9
- Molecular Formula
- C8H14N4OS
- Molecular Mass
- 214.29 g/mol
Identifiers
CAS Registry Number
21087-64-9
SMILES
CSc1nnc(C(C)(C)C)c(=O)n1N
InChI Key
FOXFZRUHNHCZPX-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
Names and Synonyms
- Metribuzin Synonym
- 1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)- Synonym
- 4-Amino-6-tert-butyl-3-(methylthio)-4,5-dihydro-1,2,4-triazin-5-one Synonym
- Bayer 6159 Synonym
- Sencorex Synonym
- BAY 6159H Synonym
- BAY 6159 Synonym
- Lexone Synonym
- 4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazine-5(4H)-one Synonym
- 3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5-one Synonym
- 3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5(4H)-one Synonym
- Sencorex L.F. Synonym
- Sencor 4F Synonym
- Sencor 75DF Synonym
- Lexone DF Synonym
- Metribuzine Synonym
- Senkor Synonym
- DPX 2504 Synonym
- Zontran Synonym
- DIC 1468 Synonym
- 4-Amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one Synonym
- Sencor 480 Synonym
- Soccer Synonym
- Soccer (herbicide) Synonym
- Tribute Synonym
- Tribute (metribuzin herbicide) Synonym
- Sencor Extra Synonym
- Sencor 70 WG Synonym
- Sencor SC Synonym
- Qincaotong Synonym
- Metribuzin 70 WP Synonym
- as-Triazin-5(4H)-one, 4-amino-6-tert-butyl-3-(methylthio)- Synonym
- 4-Amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one Synonym
- 4-Amino-6-tert-butyl-3-(methylthio)-as-triazin-5(4H)-one Synonym
- BAY 94337 Synonym
- 4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one Synonym
- Sencor Synonym
- Metribuzin Synonym
- BAY 61597 Synonym
- 4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.29399999999998 g/mol | RDKit | |
| 214.294 g/mol | RDKit | |
| 215.172 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metribuzin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=NN=C(SC)N1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126.2 °C | CAS Common Chemistry |
| Name | Metribuzin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.8 Ų | RDKit |
| 70.82 Ų | chempirical lib | |
| LogP | 0.37150000000000005 | RDKit |
| 0.3715 | RDKit | |
| Molar Refractivity | 56.923400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 214.088832068 g/mol | RDKit |
| Boiling Point | 132 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 214.29 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
