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| CAS No.: | 584-13-4 |
|---|---|
| Name: | 4-Amino-4H-1,2,4-triazole |
| Molecular Structure: | |
|
|
|
| Formula: | C2H4N4 |
| Molecular Weight: | 84.0806 |
| Synonyms: | 4H-1,2,4-Triazole,4-amino- (8CI);1,2,4-Triazol-4-amine;1,2,4-Triazol-4-ylamine;1,2,4-Triazole-4-amine;1-Amino-1,3,4-triazole;1-Amino-1H-1,3,4-triazole;4-Amino-1,2,4(4H)-triazole;4-Amino-1,2,4-triazole;4H-1,2,4-Triazol-4-amine;NSC 3263;NSC 7242; |
| EINECS: | 209-533-5 |
| Density: | 1.599 g/cm3 |
| Melting Point: | 84-86 °C(lit.) |
| Boiling Point: | 267.649 °C at 760 mmHg |
| Flash Point: | 115.67 °C |
| Solubility: | 810 g/L (20 °C) in water |
| Appearance: | white to off-white or beige crystalline powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-42/43 |
| Safety: | 26-36 |
| PSA: | 56.73000 |
| LogP: | -0.42690 |
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| Conditions | Yield |
|---|---|
| With pyrographite In ethanol at 100℃; | 68% |
| at 150 - 210℃; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; hydroxylamine-O-sulfonic acid In water at 70℃; for 1h; | A 3% B 68% |
| Conditions | Yield |
|---|---|
| With hydrazine hydrate at 200℃; for 5h; | 51% |
| With potassium hydrogencarbonate; hydrazinium sulfate In water at 200℃; for 6h; | 39% |
| With hydrazine hydrate at 200℃; | |
| With hydrazine hydrate Reflux; |
- 61626-05-9
1,2-dihydro-[1,2,4,5]tetrazine
- 584-13-4
4-amino-1,2,4-triazole
| Conditions | Yield |
|---|---|
| Beim Schmelzen; |
- 860754-87-6
1,2-dihydro-[1,2,4,5]tetrazine-3-carboxylic acid
- 584-13-4
4-amino-1,2,4-triazole
| Conditions | Yield |
|---|---|
| at 60 - 70℃; |
| Conditions | Yield |
|---|---|
| at 160℃; Kochen des Reaktionsprodukts mit Salzsaeure; |
- 64-17-5
ethanol
- 860569-91-1
4-amino-4H-[1,2,4]triazole-3,5-dicarboxylic acid
A
- 584-13-4
4-amino-1,2,4-triazole
B
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
- 860569-91-1
4-amino-4H-[1,2,4]triazole-3,5-dicarboxylic acid
A
- 584-13-4
4-amino-1,2,4-triazole
B
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
| Conditions | Yield |
|---|---|
| beim Aufbewahren an der Luft; | |
| beim Schmelzen; |
- 3787-09-5
1,2-dihydro-[1,2,4,5]tetrazine-3,6-dicarboxylic acid
A
- 584-13-4
4-amino-1,2,4-triazole
B
- 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate
| Conditions | Yield |
|---|---|
| at 100℃; |
- 16694-46-5
ethyl formimidate hydrochloride
- 584-13-4
4-amino-1,2,4-triazole
| Conditions | Yield |
|---|---|
| With diethyl ether; hydrazine |
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Specification
The 4-Amino-1,2,4-triazole, with the CAS registry number 584-13-4, is also known as 4H-1,2,4-Triazol-4-amine. It belongs to the product categories of Heterocycles; Heterocyclic Compounds; Amination; Synthetic Organic Chemistry. Its EINECS registry number is 202-799-3. This chemical's molecular formula is C2H4N4 and molecular weight is 84.08. What's more, its IUPAC name is called 1,2,4-Triazol-4-amine.
Physical properties about 4-Amino-1,2,4-triazole are: (1)ACD/LogP: -1.069; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.07; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 6.21; (8)ACD/KOC (pH 7.4): 6.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 56.73 Å2; (13)Index of Refraction: 1.739; (14)Molar Refractivity: 21.186 cm3; (15)Molar Volume: 52.577 cm3; (16)Polarizability: 8.399×10-24 cm3; (17)Surface Tension: 80.67 dyne/cm; (18)Density: 1.599 g/cm3; (19)Flash Point: 115.67 °C; (20)Enthalpy of Vaporization: 50.569 kJ/mol; (21)Boiling Point: 267.649 °C at 760 mmHg; (22)Vapour Pressure: 0.0080 mmHg at 25 °C.
Preparation of 4-Amino-1,2,4-triazole: this chemical can be prepared by Formic acid. This reaction needs reagents hydrazine sulfate, potassium bicarbonate and solvent H2O at temperature of 200 °C. The reaction time is 6 hours. The yield is 39 %.
Uses of 4-Amino-1,2,4-triazole: (1)it is used in the manufacture of chemicals, pharmaceutical intermediates and organic synthesis; (2)it is used to produce other chemicals. For example, it can react with 5-Nitro-furan-2-carbaldehyde to get (5-Nitro-furan-2-ylmethylene)-[1,2,4]triazol-4-yl-amine. The reaction occurs with solvent ethanol and other condition of heating for 30 min. The yield is 90 %.
![4-Amino-1,2,4-triazole can react with 5-Nitro-furan-2-carbaldehyde to get (5-Nitro-furan-2-ylmethylene)-[1,2,4]triazol-4-yl-amine.](/UserFilesUpload/Uses of 4-Amino-1,2,4-triazole.jpg)
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It may cause sensitisation by inhalation and skin contact. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: c1nncn1N
(2) InChI: InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
(3) InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 11680mg/kg (11680mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(9), Pg. 83, 1988. | |
| quail | LD50 | oral | > 316mg/kg (316mg/kg) | Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982. | |
| rabbit | LD50 | oral | 12500mg/kg (12500mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. |
| rat | LD50 | oral | 13600mg/kg (13600mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(9), Pg. 83, 1988. |