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CAS No.: | 33509-43-2 |
---|---|
Name: | 4-Amino-6-(tert-butyl)-3-mercapto-1,2,4-triazin-5(4H)-one |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C7H12N4OS |
Molecular Weight: | 200.264 |
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; |
EINECS: | 251-548-4 |
Density: | 1.4 g/cm3 |
Melting Point: | 215 °C(Solv: acetone (67-64-1); toluene (108-88-3)) |
Boiling Point: | 284.7 °C at 760 mmHg |
Flash Point: | 126 °C |
Hazard Symbols: | Xi |
PSA: | 112.60000 |
LogP: | 0.51950 |
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 |
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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