CAS No.: 21087-64-9 — Metribuzin (嗪草酮)

1. Primary Information

English name:	Metribuzin
CAS No.:	21087-64-9
Molecular formula:	C₈H₁₄N₄OS
Molecular weight:	214.29 g/mol
SMILES:	CC(C)(C)C1=NN=C(N(C1=O)N)SC
Structural class:
Other identifiers:	4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one 4-amino-6-tert-butyl- 3-(methylthio)-s-triazin-5-(4H)-one Bay 94,337 Lexone metribuzin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	1000μg/ml in methylbenzene	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	80	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 -3.5144 -0.1985 0.4588 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 2.0247 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.9922 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -1.3979 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 -1.3513 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 2.1694 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -0.3652 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -0.3078 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.4835 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 0.1935 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -1.8213 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.0452 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -0.2076 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.2592 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 1.5616 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.2655 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 0.2677 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.2807 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -0.2421 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.0476 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -1.8977 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -2.2507 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -2.4552 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 2.7985 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 2.6042 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.8578 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -1.3057 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2740 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

4.2 InChI

InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

4.3 InChIKey

FOXFZRUHNHCZPX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)(C)C1=NN=C(N(C1=O)N)SC

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)