Product Name

  • Name

    ETHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE

  • EINECS
  • CAS No. 56563-01-0
  • Article Data15
  • CAS DataBase
  • Density 1.25g/cm3
  • Solubility
  • Melting Point
  • Formula C6H9N3O2
  • Boiling Point 277.5 °C at 760 mmHg
  • Molecular Weight 155.156
  • Flash Point 121.7 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 56563-01-0 (ETHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE)
  • Hazard Symbols
  • Synonyms (1,2,4-Triazol-1-yl)aceticacid ethyl ester;1-Ethoxycarbonylmethyl-1,2,4-triazole;Ethyl1,2,4-triazole-1-acetate;
  • PSA 57.01000
  • LogP -0.15880

Synthetic route

1,2,4-Triazole
288-88-0

1,2,4-Triazole

chloroacetic acid ethyl ester
105-39-5

chloroacetic acid ethyl ester

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions
ConditionsYield
With potassium carbonate In 1,4-dioxane for 6h; Heating;84%
With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In acetone at 50 - 55℃; for 4h;76%
With sodium hydroxide In N,N-dimethyl-formamide for 1h; Ambient temperature;70%
With sodium ethanolate In ethanol at 70℃; for 12h; sealed tube;69%
1,2,4-Triazole
288-88-0

1,2,4-Triazole

chloroacetic acid ethyl ester
105-39-5

chloroacetic acid ethyl ester

A

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

B

ethyl 4H-1,2,4-triazol-4-yl-acetate

ethyl 4H-1,2,4-triazol-4-yl-acetate

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 0 - 20℃; Alkylation;A 69%
B n/a
...Expand
1,2,4-Triazole
288-88-0

1,2,4-Triazole

ethyl bromoacetate
105-36-2

ethyl bromoacetate

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h;65%
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h;65%
With potassium carbonate In N,N-dimethyl-formamide for 16h;56%
With sodium ethanolate
1,2,4-Triazole
288-88-0

1,2,4-Triazole

ethyl bromoacetate
105-36-2

ethyl bromoacetate

A

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

B

ethyl 4H-1,2,4-triazol-4-yl-acetate

ethyl 4H-1,2,4-triazol-4-yl-acetate

Conditions
ConditionsYield
With sodium ethanolate 1.) EtOH, RT, 2 h, 2.) EtOH, overnight; Yield given. Multistep reaction;
With sodium ethanolate 1.) EtOH, RT, 2 h, 2.) EtOH, overnight; Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;
...Expand
1,2,4-Triazole
288-88-0

1,2,4-Triazole

α-bromoacetophenone
70-11-1

α-bromoacetophenone

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions
ConditionsYield
With ethanol; sodium Yield given. Multistep reaction;
sodium triazole
41253-21-8

sodium triazole

ethyl bromoacetate
105-36-2

ethyl bromoacetate

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at -10 - 20℃; for 20h;
2-(1H-1,2,4-triazol-1-yl)acetic acid
28711-29-7

2-(1H-1,2,4-triazol-1-yl)acetic acid

ethanol
64-17-5

ethanol

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions
ConditionsYield
With hydrogenchloride at 20℃;
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

formic acid ethyl ester
109-94-4

formic acid ethyl ester

Sodium; (E)-2-ethoxycarbonyl-2-[1,2,4]triazol-1-yl-ethenolate
82248-27-9

Sodium; (E)-2-ethoxycarbonyl-2-[1,2,4]triazol-1-yl-ethenolate

Conditions
ConditionsYield
With sodium In ethanol; toluene at 31℃; for 2h;98.5%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

2-(1H-1,2,4-triazol-1-yl)acetohydrazide
56563-02-1

2-(1H-1,2,4-triazol-1-yl)acetohydrazide

Conditions
ConditionsYield
With hydrazine hydrate for 5h; Reflux;94%
With hydrazine hydrate In 1,4-dioxane for 5h; Heating;82%
With hydrazine hydrate In ethanol for 24h; Ambient temperature;71%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

aniline
62-53-3

aniline

α-(1,2,4-triazole-1-yl)-N-phenylacetamide
154221-24-6

α-(1,2,4-triazole-1-yl)-N-phenylacetamide

Conditions
ConditionsYield
In ethanol for 15h; Heating;82%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

benzylamine
100-46-9

benzylamine

N-Benzyl-2-[1,2,4]triazol-1-yl-acetamide
156097-78-8

N-Benzyl-2-[1,2,4]triazol-1-yl-acetamide

Conditions
ConditionsYield
In ethanol for 15h; Heating;81%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

thiosemicarbazide
79-19-6

thiosemicarbazide

(N1-1,2,4-triazolylacetyl)-thiosemicarbazide
503524-74-1

(N1-1,2,4-triazolylacetyl)-thiosemicarbazide

Conditions
ConditionsYield
In 1,4-dioxane for 7h; Heating;81%
propylamine
107-10-8

propylamine

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

N-Propyl-2-[1,2,4]triazol-1-yl-acetamide
156097-77-7

N-Propyl-2-[1,2,4]triazol-1-yl-acetamide

Conditions
ConditionsYield
In ethanol for 15h; Heating;78%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

α-bromoacetophenone
70-11-1

α-bromoacetophenone

(1-N-carbethoxymethylene-4-N-phenacyl)-1,2,4-triazolium bromide
133593-04-1

(1-N-carbethoxymethylene-4-N-phenacyl)-1,2,4-triazolium bromide

Conditions
ConditionsYield
In acetone Heating;77%
In acetone
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

hydroxylamine O-picryl ether
38100-34-4

hydroxylamine O-picryl ether

4-amino-1-ethoxycarbonylmethyl-1,2,4-triazolium picrate

4-amino-1-ethoxycarbonylmethyl-1,2,4-triazolium picrate

Conditions
ConditionsYield
In dichloromethane at 20℃;76%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

4-Nitrophenacyl bromide
99-81-0

4-Nitrophenacyl bromide

(1-N-carbethoxymethylene-4-N-p-nitrophenacyl)-1,2,4-triazolium bromide
133593-05-2

(1-N-carbethoxymethylene-4-N-p-nitrophenacyl)-1,2,4-triazolium bromide

Conditions
ConditionsYield
In acetone Heating;67%
In acetone
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

2-(1H-1,2,4-triazol-1-yl)acetic acid
28711-29-7

2-(1H-1,2,4-triazol-1-yl)acetic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol for 0.25h; Ambient temperature;63%
With hydrogenchloride In water at 95℃; for 16h;62%
With hydrogenchloride at 95℃; for 16h;62%
With hydrogenchloride; water
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

1-bromomethyl-4-bromobenzene
589-15-1

1-bromomethyl-4-bromobenzene

ethyl 3-(4-bromophenyl)-2-(1H-1,2,4-triazol-1-yl)propanoate
501031-47-6

ethyl 3-(4-bromophenyl)-2-(1H-1,2,4-triazol-1-yl)propanoate

Conditions
ConditionsYield
Stage #1: ethyl 2-(1H-1,2,4-triazol-1-yl)acetate With lithium diisopropyl amide In diethyl ether; hexane at -20℃; Inert atmosphere;
Stage #2: 1-bromomethyl-4-bromobenzene In diethyl ether; hexane at -20 - 20℃; Inert atmosphere;		21%
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

1-(2-hydroxyethyl)-1H-1,2,4-triazole
3273-14-1

1-(2-hydroxyethyl)-1H-1,2,4-triazole

Conditions
ConditionsYield
With lithium aluminium tetrahydride; diethyl ether
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

2-[1,2,4]triazol-1-yl-acetamide
63190-93-2

2-[1,2,4]triazol-1-yl-acetamide

Conditions
ConditionsYield
With methanol; ammonia
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C6H7(2)H2N3O2

C6H7(2)H2N3O2

Conditions
ConditionsYield
With [(2)H6]acetone; water-d2; triethylamine for 53h; Ambient temperature;
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

benzyl bromide
100-39-0

benzyl bromide

4-benzyl-1-ethoxycarbonylmethyl-1H-[1,2,4]triazol-4-ium; bromide

4-benzyl-1-ethoxycarbonylmethyl-1H-[1,2,4]triazol-4-ium; bromide

Conditions
ConditionsYield
In acetone at 20℃; for 168000h; Alkylation;
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

phenyl isothiocyanate
103-72-0

phenyl isothiocyanate

4-phenyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazoline-5-thione

4-phenyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazoline-5-thione

Conditions
ConditionsYield
With sodium hydroxide; hydrazine In water
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C18H17N5O2S

C18H17N5O2S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetone / 168000 h / 20 °C
2: K2CO3 / CHCl3; ethanol / 168000 h / 20 °C
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C18H16N4O3S

C18H16N4O3S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetone / 168000 h / 20 °C
2: 28 percent / K2CO3 / CHCl3; ethanol / 168000 h / 20 °C
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C19H19N3O5

C19H19N3O5

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: acetone / 168000 h / 20 °C
2: K2CO3 / CHCl3; ethanol / 168000 h / 20 °C
3: 30 percent / xylene / 24 h / Heating
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C18H17N5O2S

C18H17N5O2S

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: acetone / 168000 h / 20 °C
2: K2CO3 / CHCl3; ethanol / 168000 h / 20 °C
3: 35 percent / xylene / 24 h / Heating
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C21H25N3O6

C21H25N3O6

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetone / 168000 h / 20 °C
2: K2CO3 / CHCl3; ethanol / 168000 h / 20 °C
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C14H15N3O3

C14H15N3O3

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 77 percent / acetone / Heating
2: aq. K2CO3 / CH2Cl2 / 0.33 h
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

C14H14N4O5

C14H14N4O5

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 67 percent / acetone / Heating
2: aq. K2CO3 / CH2Cl2 / 0.33 h
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

1-carbethoxymethylene, benzoyl 2,4,6-trinitrophenyl 4-triazolium-methylide

1-carbethoxymethylene, benzoyl 2,4,6-trinitrophenyl 4-triazolium-methylide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 77 percent / acetone / Heating
2: Et3N / CH2Cl2 / Ambient temperature
View Scheme
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
56563-01-0

ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

1-carbethoxymethylene, p-nitrobenzoyl 2,4,6-trinitrophenyl 4-triazolium-methylide

1-carbethoxymethylene, p-nitrobenzoyl 2,4,6-trinitrophenyl 4-triazolium-methylide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 67 percent / acetone / Heating
2: Et3N / CH2Cl2 / Ambient temperature
View Scheme

1H-1,2,4-Triazole-1-aceticacid, ethyl ester Specification

The 1H-1,2,4-Triazole-1-aceticacid, ethyl ester, with CAS registry number 56563-01-0, has the systematic name of ethyl 1H-1,2,4-triazol-1-ylacetate. Besides this, it is also called Ethyl 2-(1h-1,2,4-triazol-1-yl)acetate. And the chemical formula of this chemical is C6H9N3O2.

Physical properties of 1H-1,2,4-Triazole-1-aceticacid, ethyl ester: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.86; (8)ACD/KOC (pH 7.4): 17.87; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 39.76 cm3; (15)Molar Volume: 123.6 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 121.7 °C; (20)Enthalpy of Vaporization: 51.61 kJ/mol; (21)Boiling Point: 277.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0045 mmHg at 25°C.

Preparation: this chemical can be prepared by 1H-[1,2,4]triazole and chloroacetic acid ethyl ester. This reaction will need reagent K2CO3 and solvent dioxane. The reaction time is 6 hour(s). The yield is about 84%.

Uses of 1H-1,2,4-Triazole-1-aceticacid, ethyl ester: it can be used to produce [1,2,4]triazol-1-yl-acetic acid. This reaction will need reagents HCl, water.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cn1ncnc1
(2)InChI: InChI=1/C6H9N3O2/c1-2-11-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
(3)InChIKey: KOXLIKDTQXSKIE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
(5)Std. InChIKey: KOXLIKDTQXSKIE-UHFFFAOYSA-N

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