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| CAS No.: | 1750-12-5 |
|---|---|
| Name: | 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C2H6N6S |
| Molecular Weight: | 146.176 |
| Synonyms: | 1,2,4-Triazolidin-3-one,4-amino-5-thioxo-, hydrazone (9CI);4H-1,2,4-Triazole-3-thiol, 4-amino-5-hydrazino-(6CI,7CI);D2-1,2,4-Triazoline-5-thione,4-amino-3-hydrazino- (8CI);4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole;4-Amino-3-hydrazino-5-thio-1,2,4-triazole;4-Amino-5-hydrazino-1,2,4-triazole-3-thiol;AHMT (hydrazone);NSC 12519;NSC 49106;NSC 682569;Purpald;4-Amino-3-hydrazino-1,2,4-triazol-5-thiol; |
| EINECS: | 217-135-8 |
| Density: | 2.31 g/cm3 |
| Melting Point: | 230-231 °C |
| Boiling Point: | 275 °C at 760 mmHg |
| Flash Point: | 120.1 °C |
| Appearance: | Beige solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1325 |
| PSA: | 133.58000 |
| LogP: | -0.07930 |
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Specification
1.Introduction of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol
The IUPAC name of 3H-1,2,4-Triazole-3-thione,4-amino-5-hydrazinyl-2,4-dihydro- is 4-amino-3-hydrazinyl-1H-1,2,4-triazole-5-thione. With the CAS registry number 1750-12-5 and EINECS 217-135-8, it is also named as 1,2,4-Triazolidin-3-one, 4-amino-5-thioxo-, 3-hydrazone. The product's categories are Aldehyde Labeling Reagents; Heterocycles; Sulfur & Selenium Compounds. It is white or light brown solid with foul smell, which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
2.Properties of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol
(1)ACD/LogP: -2.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.38; (4)ACD/LogD (pH 7.4): -2.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.2; (8)ACD/KOC (pH 7.4): 1.2; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 2.093; (13)Molar Refractivity: 33.48 cm3; (14)Molar Volume: 63.1 cm3; (15)Polarizability: 13.27×10-24 cm3; (16)Surface Tension: 130 dyne/cm; (17)Enthalpy of Vaporization: 51.34 kJ/mol; (18)Vapour Pressure: 0.00524 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 146.037465; (22)MonoIsotopic Mass: 146.037465; (23)Topological Polar Surface Area: 124; (24)Heavy Atom Count: 9; (25)Complexity: 162.
3. Structure descriptors of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol
1. SMILES:S=C1N(N)C(=N/N1)\NN
2. InChI:InChI=1/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
3. InChIKey:RDIMQHBOTMWMJA-UHFFFAOYAN
4. Preparation of 3H-1,2,4-Triazole-3-thione,4-amino-5-hydrazinyl-2,4-dihydro-
It can be obtained by N,N'-bis-(ethoxycarbonyl-thiocarbamoyl)-hydrazine. This reaction needs reagent hydrazine hydrate by heating. The reaction time is 2 hours. The yield is 45%.
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5.Uses of 3H-1,2,4-Triazole-3-thione,4-amino-5-hydrazinyl-2,4-dihydro-
It is used as a reagent for the determination of aldehydes and other reactive chemicals. It also can react with 1-phenyl-butane-1,3-dione to get 4-amino-5-(3-methyl-5-phenyl-pyrazol-1-yl)-2,4-dihydro-[1,2,4]triazole-3-thione. This reaction needs reagent conc. H2SO4 and solvents acetic acid, ethanol at temperature of 95-100 °C. The reaction time is 4.0 hours. The yield is 84%.
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6. Safety information of 4-Amino-3-hydrazino-1,2,4-triazol-5-thiol
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.