4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one supplier

Name
4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one
EINECS 251-548-4
CAS No. 33509-43-2
Article Data20
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point 215 °C(Solv: acetone (67-64-1); toluene (108-88-3))
Formula C₇H₁₂N₄OS
Boiling Point 284.7 °C at 760 mmHg
Molecular Weight 200.264
Flash Point 126 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms as-Triazin-5(4H)-one,4-amino-6-tert-butyl-3-mercapto- (8CI);4-Amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-1,2,4-triazin-5(2H)-one;4-Amino-6-(tert-butyl)-4H-1,2,4-triazine-3-thione-5-one;4-Amino-6-tert-butyl-3-mercapto-1,2,4-triazin-5(4H)-one;4-Amino-6-tert-butyl-3-mercapto-1,2,4-triazin-5-one;
PSA 112.60000
LogP 0.51950

Synthetic route

: 79848-80-9
trimethylpyruvic acid N-acetyl-amide

: 2231-57-4
Thiocarbohydrazide

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
In hydrogenchloride; ethanol	95%
In hydrogenchloride; ethanol	95%

: 2231-57-4
Thiocarbohydrazide

: 815-17-8
trimethylpyruvic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

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;

: 7664-93-9
sulfuric acid

: 2231-57-4
Thiocarbohydrazide

: 42867-40-3
pivaloyl cyanide

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
With hydrogenchloride In water
With acetic anhydride In hydrogenchloride; water
With acetic anhydride In water

...Expand

: 2231-57-4
Thiocarbohydrazide

: 42867-40-3
pivaloyl cyanide

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen bromide In water; acetic acid
With hydrogenchloride In water; acetic acid

: 59742-86-8
2,2-dibromo-3,3-dimethyl butyric acid

: 50364-40-4
2-bromo-2-tert-butyl acetic acid

: 1070-83-3
tert-Butylacetic acid

: 2231-57-4
Thiocarbohydrazide

: 7719-12-2, 52843-90-0
phosphorus trichloride

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
With bromine In methanol; water

...Expand

: 59742-88-0
pyridinium 2,2-dibromo-3,3-dimethyl butyrate

: 2231-57-4
Thiocarbohydrazide

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
In methanol; water

: 110-91-8
morpholine

: 75-97-8
3,3-dimethyl-butan-2-one

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

Conditions	Yield
With sulphur dichloride In water

: 22591-21-5
1,1-dichloro-3,3-dimethylbutan-2-one

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

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

: 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

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

: 75-97-8
3,3-dimethyl-butan-2-one

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

Conditions

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

: C11H5Cl3O3

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 7-[5-(2,4,5-trichlorophenyl)-2-furyl]-3-t-butyl-4(H)-1,3,4-thiadiazolo[2,3-c]-1,2,4-triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	95%

: 95611-88-4
5-(4-chloro-2-nitrophenyl)-2-furoic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C18H14ClN5O4S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	95%

: 812-01-1
methyl chlorosulfate

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 21087-64-9
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one

Conditions

Conditions	Yield
In sulfuric acid	95%

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 333-27-7
methyl trifluoromethanesulfonate

: 21087-64-9
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid In toluene at 8 - 25℃; for 3h; Temperature;	94%

: 77-78-1
dimethyl sulfate

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 21087-64-9
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one

Conditions

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

: 74-83-9
methyl bromide

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 21087-64-9
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one

Conditions

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;

: 54023-01-7
5-(3,4-dichlorophenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C18H14Cl2N4O2S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	92%

: 302911-88-2
5-(2-chloro-5-trifluoromethylphenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H14ClF3N4O2S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	91%

: 52938-99-5
5-((4-methoxy)phenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H18N4O3S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	90%

: 54022-99-0
5-(3-trifluoromethylphenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H15F3N4O2S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	90%

: 92973-24-5
5-(2-(trifluoromethyl)phenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 7-[5-(2-trifluoromethylphenyl)-2-furyl]-3-t-butyl-4H-1,3,4-thiadiazolo[2,3-c]-1,2,4-triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	88%

: 52938-98-4
5-p-tolyl-furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H18N4O2S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	87%

: 13130-13-7
5-(3-nitro-phenyl)-furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C18H15N5O4S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	86%

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 134448-46-7
5-(2,4-dichlorophenyl)furan-2-carboxylic acid

: 3-tert-butyl-7-[5-(2,4-dichloro-phenyl)-furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	85%

: 456-22-4
4-Fluorobenzoic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 3-tert-butyl-7-(4-fluoro-phenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate In toluene; acetonitrile for 6h; Heating;	85%

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 77279-89-1
4-fluoro-3-phenoxy benzoic acid

: 3-tert-butyl-7-(4-fluoro-3-phenoxy-phenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate In toluene; acetonitrile for 6h; Heating;	85%

: 186830-98-8
5-(2,5-dichlorophenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C18H14Cl2N4O2S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	85%

: 55377-91-8
5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H17N5O4S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	85%

: 144-62-7
oxalic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 3,3'-di-tert-butyl-[7,7']bi[[1,3,4]thiadiazolo[2,3-c][1,2,4]triazinyl]-4,4'-dione

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	84%

: 95611-90-8
5-(4-methoxy-2-nitrophenyl)-2-furancarboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C19H17N5O5S

Conditions

Conditions	Yield
With trichlorophosphate for 6h; Heating;	84%

: 28123-73-1
5-(4-nitrophenyl)-furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 3-tert-butyl-7-[5-(4-nitro-phenyl)-furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	83%

: 52938-96-2
5-(4-bromophenyl)furan-2-carboxylic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 7-[5-(4-bromo-phenyl)-furan-2-yl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	82%

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 496044-15-6
5-(3-chloro-4-fluorophenyl)-2-furoic acid

: 3-tert-butyl-7-[5-(3-chloro-4-fluoro-phenyl)-furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	81%

: 41019-45-8
5-(4-chlorophenyl)-2-furoic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 3-tert-butyl-7-[5-(4-chloro-phenyl)-furan-2-yl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	80%

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 86522-89-6
2,4-dichloro-5-fluoro-benzoic acid

: 3-tert-butyl-7-(2,4-dichloro-5-fluoro-phenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate In toluene; acetonitrile for 6h; Heating;	80%

: 77-78-1
dimethyl sulfate

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

A: 4-amino-6-t-butyl-2,3-dihydro-2-methyl-3-thioxo-1,2,4-triazin-5(4H)-one

B: 21087-64-9
4-amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one

Conditions

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%

...Expand

: 141-82-2
malonic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: C17H20N8O2S2

Conditions

Conditions	Yield
With trichlorophosphate for 5h; Heating;	78%

: 93-76-5
2,4,5-Trichlorophenoxyacetic acid

: 33509-43-2
4-amino-3-mercapto-6-tert-butyl-1,2,4-triazin-5-one

: 1621091-21-1
3-tert-butyl-7-[(2,4,5-trichlorophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Conditions

Conditions	Yield
With trichlorophosphate at 90℃; for 8h;	78%

4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one Specification

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

Product Name

4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one

Synthetic route

4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one Specification

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