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Cas Database

Name	4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one	EINECS	251-548-4
CAS No.	33509-43-2	Density	1.4 g/cm³
PSA	112.60000	LogP	0.51950
Solubility	N/A	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	N/A	Appearance	N/A
Safety		Risk Codes	N/A
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;	Article Data	20

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

: 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

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

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