trimethylpyruvic acid N-acetyl-amide
Thiocarbohydrazide
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
In hydrogenchloride; ethanol | 95% |
In hydrogenchloride; ethanol | 95% |
Thiocarbohydrazide
trimethylpyruvic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With hydrogenchloride In water at 50 - 80℃; for 5h; pH=2 - 3; | 85.3% |
In ethanol for 12h; Reflux; | |
With hydrogenchloride In water at 50 - 80℃; for 5h; pH=2 - 3; | 50 g |
With hydrogenchloride at 20℃; for 6h; Large scale; | |
In ethanol for 12h; Reflux; |
sulfuric acid
Thiocarbohydrazide
pivaloyl cyanide
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With hydrogenchloride In water | |
With acetic anhydride In hydrogenchloride; water | |
With acetic anhydride In water |
Thiocarbohydrazide
pivaloyl cyanide
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With hydrogenchloride; hydrogen bromide In water; acetic acid | |
With hydrogenchloride In water; acetic acid |
2,2-dibromo-3,3-dimethyl butyric acid
2-bromo-2-tert-butyl acetic acid
tert-Butylacetic acid
Thiocarbohydrazide
phosphorus trichloride
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With bromine In methanol; water |
pyridinium 2,2-dibromo-3,3-dimethyl butyrate
Thiocarbohydrazide
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
In methanol; water |
morpholine
3,3-dimethyl-butan-2-one
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With sulphur dichloride In water |
1,1-dichloro-3,3-dimethylbutan-2-one
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium carbonate; dimethyl sulfoxide / 2 h / 80 °C 2: dihydrogen peroxide / water / 1 h / 25 °C 3: hydrogenchloride / water / 5 h / 50 - 80 °C / pH 2 - 3 View Scheme | |
Multi-step reaction with 3 steps 1: water / 20 °C / Alkaline conditions; Large scale 2: dihydrogen peroxide; 1-butyl-3-methylimidazolium Tetrafluoroborate / 8 h / 20 °C / Large scale 3: hydrogenchloride / 6 h / 20 °C / Large scale View Scheme |
1-chloro-3,3-dimethyl-butan-2-one
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 2 h / 110 °C 2: sodium carbonate; oxygen; palladium 10% on activated carbon / water / 5 h / 25 °C / pH 8 - 9 3: hydrogenchloride / water / 5 h / 50 - 80 °C / pH 2 - 3 View Scheme |
3,3-dimethyl-butan-2-one
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: chlorine / 40 - 50 °C / Large scale 2: water / 20 °C / Alkaline conditions; Large scale 3: dihydrogen peroxide; 1-butyl-3-methylimidazolium Tetrafluoroborate / 8 h / 20 °C / Large scale 4: hydrogenchloride / 6 h / 20 °C / Large scale View Scheme |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 95% |
5-(4-chloro-2-nitrophenyl)-2-furoic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 95% |
methyl chlorosulfate
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one
Conditions | Yield |
---|---|
In sulfuric acid | 95% |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
methyl trifluoromethanesulfonate
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid In toluene at 8 - 25℃; for 3h; Temperature; | 94% |
dimethyl sulfate
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one
Conditions | Yield |
---|---|
With sodium carbonate; potassium iodide In acetone at 25 - 30℃; for 5h; Temperature; | 93.56% |
With sodium carbonate; potassium iodide In acetone at 40 - 45℃; for 4h; Temperature; Concentration; | 93.56% |
With sulfuric acid In para-xylene at 70 - 80℃; for 7.5h; Temperature; | 92.1% |
With sodium carbonate; potassium iodide In acetone at 30 - 35℃; for 3h; Temperature; | 293.6 g |
methyl bromide
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one
Conditions | Yield |
---|---|
With sodium hydroxide; sodium sulfite In water at 50℃; for 1h; pH=8.5; Reagent/catalyst; Temperature; Inert atmosphere; | 93.5% |
With sodium hydroxide In MML (metribuzin mother liquor, which is filtrate from a prior metribuzin synthesis) at 25 - 55℃; for 2.5 - 3h; Product distribution / selectivity; | |
With sodium hydroxide In MML (metribuzin mother liquor, which is filtrate from a prior metribuzin synthesis); water at 25 - 50℃; for 2.5h; Product distribution / selectivity; | |
With sodium hydroxide In water at 25 - 50℃; for 2.5 - 3.16667h; Product distribution / selectivity; | |
Stage #1: 4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one With sodium hydroxide; sodium sulfite In MML (metribuzin mother liquor, which is filtrate from a prior metribuzin synthesis) for 0.5h; pH=10.5 - 11.0; Stage #2: methyl bromide In MML (metribuzin mother liquor, which is filtrate from a prior metribuzin synthesis) at 15 - 55℃; for 3.16667h; Product distribution / selectivity; |
5-(3,4-dichlorophenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 92% |
5-(2-chloro-5-trifluoromethylphenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 91% |
5-((4-methoxy)phenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 90% |
5-(3-trifluoromethylphenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 90% |
5-(2-(trifluoromethyl)phenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 88% |
5-p-tolyl-furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 87% |
5-(3-nitro-phenyl)-furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 86% |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
5-(2,4-dichlorophenyl)furan-2-carboxylic acid
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 85% |
4-Fluorobenzoic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate In toluene; acetonitrile for 6h; Heating; | 85% |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
4-fluoro-3-phenoxy benzoic acid
Conditions | Yield |
---|---|
With trichlorophosphate In toluene; acetonitrile for 6h; Heating; | 85% |
5-(2,5-dichlorophenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 85% |
5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 85% |
oxalic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 84% |
5-(4-methoxy-2-nitrophenyl)-2-furancarboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 6h; Heating; | 84% |
5-(4-nitrophenyl)-furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 83% |
5-(4-bromophenyl)furan-2-carboxylic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 82% |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
5-(3-chloro-4-fluorophenyl)-2-furoic acid
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 81% |
5-(4-chlorophenyl)-2-furoic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 80% |
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
2,4-dichloro-5-fluoro-benzoic acid
Conditions | Yield |
---|---|
With trichlorophosphate In toluene; acetonitrile for 6h; Heating; | 80% |
dimethyl sulfate
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
B
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one
Conditions | Yield |
---|---|
With sodium methylate In methanol for 1h; Heating; | A 78% B 26% |
With sodium methylate In methanol for 1h; Heating; | A 68% B 26% |
Conditions | Yield |
---|---|
With trichlorophosphate for 5h; Heating; | 78% |
2,4,5-Trichlorophenoxyacetic acid
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one
3-tert-butyl-7-[(2,4,5-trichlorophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
Conditions | Yield |
---|---|
With trichlorophosphate at 90℃; for 8h; | 78% |
The CAS register number of 4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one is 33509-43-2. It also can be called as 1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo- and the IUPAC name about this chemical is 4-amino-6-tert-butyl-3-sulfanylidene-2H-1,2,4-triazin-5-one. The molecular formula about this chemical is C7H12N4OS and molecular weight is 200.26.
Physical properties about 4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one are: (1)ACD/LogP: -0.98; (2)ACD/LogD (pH 5.5): 1.54; (3)ACD/LogD (pH 7.4): 1.19; (4)ACD/BCF (pH 5.5): 8.74; (5)ACD/BCF (pH 7.4): 3.88; (6)ACD/KOC (pH 5.5): 163.44; (7)ACD/KOC (pH 7.4): 72.6; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 71.24Å2; (12)Index of Refraction: 1.656; (13)Molar Refractivity: 52.38 cm3; (14)Molar Volume: 142.4 cm3; (15)Polarizability: 20.76x10-24cm3; (16)Surface Tension: 49.2 dyne/cm; (17)Enthalpy of Vaporization: 52.37 kJ/mol; (18)Boiling Point: 284.7 °C at 760 mmHg; (19)Vapour Pressure: 0.00293 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C(=N/NC(=S)N1N)C(C)(C)C
(2)InChI: InChI=1/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
(3)InChIKey: OFKAVNQBCRJBJE-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
(5)Std. InChIKey: OFKAVNQBCRJBJE-UHFFFAOYSA-N
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