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Cas Database |
| Name |
4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one |
EINECS | N/A |
| CAS No. | 96240-10-7 | Density | 1.46 g/cm3 |
| PSA | 76.70000 | LogP | -0.01020 |
| Solubility | N/A | Melting Point |
172°C |
| Formula | C5H10N4O | Boiling Point | N/A |
| Molecular Weight | 142.161 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Isopropyl-4-amino-1,2,4-triazol-5-one; |
Article Data | 8 |
4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one Synthetic route
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With hydrazine hydrate; potassium hydroxide In water; toluene at 100 - 110℃; pH=7 - 7.5; Dean-Stark; | 95.1% |
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With hydrazine hydrate; sodium hydroxide In water; toluene at 100 - 110℃; Reagent/catalyst; Dean-Stark; | 91.4% |
| With hydrazine hydrate; sodium hydroxide In water; toluene at 100 - 110℃; Dean-Stark; | 91.4% |
- 1711-88-2
5-isopropyl-3H-[1,3,4]oxadiazol-2-one
- 71-36-3
butan-1-ol
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium hydroxide; hydrazine hydrate In water | 89.3% |
| With sodium hydroxide; hydrazine hydrate In ice-water; water | 79% |
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With hydrazine hydrate; potassium hydroxide In water; toluene at 100 - 110℃; Dean-Stark; | 89.3% |
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With sodium carbonate; hydrazine hydrate at 95 - 100℃; for 3h; Temperature; Reagent/catalyst; | 85.3% |
- 497-18-7
carbonodihydrazide
- 97-87-0
n-butyl isobutyrate
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| Stage #1: carbonodihydrazide With potassium carbonate In N,N-dimethyl-formamide Reflux; Stage #2: n-butyl isobutyrate In N,N-dimethyl-formamide at 140 - 145℃; for 5h; | 76.8% |
- 497-18-7
carbonodihydrazide
- 97-62-1
Ethyl isobutyrate
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| Stage #1: carbonodihydrazide With potassium carbonate In ethanol Reflux; Stage #2: Ethyl isobutyrate In ethanol at 70 - 75℃; for 4h; | 75.2% |
- 497-18-7
carbonodihydrazide
- 79-31-2
isobutyric Acid
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| Stage #1: carbonodihydrazide; isobutyric Acid With potassium carbonate In water at 60 - 65℃; for 5h; Stage #2: With sodium hydroxide In water at 60 - 65℃; for 3h; Reagent/catalyst; Temperature; Solvent; | 74.8% |
- 547-63-7
Methyl isobutyrate
- 497-18-7
carbonodihydrazide
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| Stage #1: carbonodihydrazide With lithium hydroxide In toluene Reflux; Stage #2: Methyl isobutyrate In toluene at 105 - 110℃; for 4h; | 73.1% |
- 96240-10-7
4-amino-3-isopropyl-1H-1,2,4-triazol-5-(4H)-one
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In butan-1-ol for 30h; Heating; |
4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one Specification
The 4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one, with CAS registry number 96240-10-7, has the systematic name of 4-amino-5-(1-methylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one. Besides this, it is also called 3H-1,2,4-triazol-3-one, 4-amino-2,4-dihydro-5-(1-methylethyl)-. And the chemical formula of this chemical is C5H10N4O.
Physical properties of 4-Amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one: (1)ACD/LogP: -1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.42; (4)ACD/LogD (pH 7.4): -1.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.05; (8)ACD/KOC (pH 7.4): 4.04; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.15 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 35.49 cm3; (15)Molar Volume: 96.8 cm3; (16)Polarizability: 14.07× 10-24cm3; (17)Surface Tension: 55.1 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(N)\C(=N/N1)C(C)C
(2)InChI: InChI=1/C5H10N4O/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)
(3)InChIKey: JIXOMCFZRAAWKK-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C5H10N4O/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)
(5)Std. InChIKey: JIXOMCFZRAAWKK-UHFFFAOYSA-N
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