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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
Names and Synonyms:
Metribuzin
1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-
4-Amino-6-tert-butyl-3-(methylthio)-4,5-dihydro-1,2,4-triazin-5-one
Bayer 6159
Sencorex
BAY 6159H
BAY 6159
Lexone
4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazine-5(4H)-one
3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5-one
3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5(4H)-one
Sencorex L.F.
Sencor 4F
Sencor 75DF
Lexone DF
Metribuzine
Senkor
DPX 2504
Zontran
DIC 1468
4-Amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one
Sencor 480
Soccer
Soccer (herbicide)
Tribute
Tribute (metribuzin herbicide)
Sencor Extra
Sencor 70 WG
Sencor SC
Qincaotong
Metribuzin 70 WP
as-Triazin-5(4H)-one, 4-amino-6-tert-butyl-3-(methylthio)-
4-Amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
4-Amino-6-tert-butyl-3-(methylthio)-as-triazin-5(4H)-one
BAY 94337
4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one
Sencor
Metribuzin
BAY 61597
4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5(4H)-one
Identifiers:
SMILES:
CSc1nnc(C(C)(C)C)c(=O)n1N
InChI:
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
Key Properties
Boiling Point
132 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
126.2 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.29399999999998 g/mol | RDKit | |
| 214.088832068 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metribuzin | CAS Common Chemistry |
| Boiling Point | 132 °C @ Press: 0.02 Torr | 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.8 Ų | RDKit |
| LogP | 0.37150000000000005 | RDKit |
| Molar Refractivity | 56.923400000000015 | RDKit |
