4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile supplier

Name
4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
EINECS
CAS No. 112809-25-3
Article Data15
CAS DataBase
Density 1.19 g/cm³
Solubility
Melting Point 69-72 ºC
Formula C₁₀H₈N₄
Boiling Point 412.1 ºC at 760 mmHg
Molecular Weight 184.2
Flash Point 203 ºC
Transport Information
Appearance White crystalline powder
Safety 16-22-36/37/39
Risk Codes 10-20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms 1-(4-Cyanobenzyl)-1,2,4-triazole;4-1-(1,2,4-Triazolyl)-methyl-benzonitrile;4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile;4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile;
PSA 65.36000
LogP 1.26718

Synthetic route

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

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetone for 16h; Reflux;	97%
With potassium carbonate; potassium iodide In acetone Inert atmosphere; Reflux;	56%
With potassium carbonate In isopropyl alcohol at 60 - 65℃; for 1h; Product distribution / selectivity;

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

: 874-86-2
4-cyanobenzyl chloride

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In acetone at 60℃; for 5h; Concentration; Temperature;	84.51%
With sodium hydroxide In N,N-dimethyl-formamide at 160℃; for 18h;	73%

: 290-87-9
1,3,5-Triazine

: 4-cyanophenylmethyl hydrazine

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-cyanophenylmethyl hydrazine With hydrogenchloride In methanol; water at 10 - 15℃; Stage #2: 1,3,5-Triazine In methanol; water Reflux;	74.5%

: 41253-21-8
sodium triazole

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium triazolate (NAT) In ISOPROPYLAMIDE at -16 - 24℃; for 0.5 - 2h; Product distribution / selectivity;	67%
With potassium tert-butylate In N,N-dimethyl-formamide at 22℃; for 0.2h; Product distribution / selectivity;	61%
With sodium triazolate (NAT) In 1-methyl-pyrrolidin-2-one at -30 - 20℃; for 0.5 - 2h; Product distribution / selectivity;	57%

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

: 17201-43-3
4-cyanobenzyl bromide

A: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

B: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetone at 55℃; for 8h; Product distribution / selectivity;
With potassium carbonate In isopropyl alcohol at 20 - 65℃; for 1h; Product distribution / selectivity;
With potassium carbonate In isopropyl alcohol at 20 - 65℃;
Stage #1: 1,2,4-Triazole; 4-cyanobenzyl bromide With potassium carbonate; potassium iodide In methanol; acetone at 25 - 35℃; Inert atmosphere; Stage #2: With acetic acid In water pH=6 - 7;

...Expand

: 112809-26-4
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium hydroxide In dichloromethane; water for 0.333333h; Product distribution / selectivity;

: sodium 1,2,3-triazolate

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 10 - 30℃; for 2.5h;

: 17201-43-3
4-cyanobenzyl bromide

: potassium 1,2,4-triazolate

A: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

B: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at -10 - 5℃; for 0.5h; Product distribution / selectivity;

...Expand

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 1,2,4-Triazole With caesium carbonate; potassium iodide In acetone at 55℃; for 4h; Stage #2: 4-cyanobenzyl bromide In dichloromethane; acetone at 20℃; for 5h; Product distribution / selectivity; Heating / reflux;

: 4-[(1-(1,2,4-triazolyl)methyl)]benzonitrile oxalate salt

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium hydroxide In n-heptane; dichloromethane; water pH=7 - 8;

: 827-58-7
2-p-tolyl-1,3,4-oxadiazole

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium t-butanolate / N,N-dimethyl-formamide / 8 h / 20 °C 2: dibenzoyl peroxide; N-Bromosuccinimide / chloroform / 24 h / Reflux 3: potassium carbonate; potassium iodide / acetone / 16 h / Reflux View Scheme

: 104-85-8
para-methylbenzonitrile

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: dibenzoyl peroxide; N-Bromosuccinimide / chloroform / 24 h / Reflux 2: potassium carbonate; potassium iodide / acetone / 16 h / Reflux View Scheme

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

: 17201-43-3
4-cyanobenzyl bromide

A: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

B: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine In [D3]acetonitrile at 20℃; for 24h; regioselective reaction;	A n/a B 88 %Spectr.

...Expand

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 1016822-34-6
4-((1H-1,2,4-triazol-1-yl)methyl)-N'-hydroxybenzimidamide

Conditions

Conditions	Yield
With hydroxylamine hydrochloride; sodium hydrogencarbonate In ethanol for 6h; Reflux;	74%

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 112809-26-4
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone for 1h;	71.4%
With hydrogenchloride In isopropyl alcohol at 0 - 5℃; for 6h; pH=0 - 2; Product distribution / selectivity;
With hydrogenchloride In isopropyl alcohol at 0 - 5℃; for 6h; pH=0 - 2; Product distribution / selectivity;

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 595567-05-8
2-(4-fluorobenzene)-1,3,4-oxadiazole

: 112809-51-5
letrozol

Conditions

Conditions	Yield
Stage #1: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile With potassium tert-butylate In N,N-dimethyl-formamide at -5℃; Inert atmosphere; Stage #2: 2-(4-fluorobenzene)-1,3,4-oxadiazole In N,N-dimethyl-formamide at -5℃; for 7.5h; Inert atmosphere;	64%

: cadmium(II) nitrate tetrhydrate

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: {[Cd(4-(1H-1,2,4-triazol-1-ylmethyl)cyanobenzene)4(H2O)2]*(NO3)2*(H2O)2}n

Conditions

Conditions	Yield
In water at 160℃; for 120h; Autoclave;	57%

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 613233-76-4
(4-(2-bromoethyl)phenoxy)triisopropylsilane

: 1331740-62-5
4-(1-(1H-1,2,4-triazol-1-yl)-3-(4-(triisopropylsilyloxy)phenyl)propyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: (4-(2-bromoethyl)phenoxy)triisopropylsilane In tetrahydrofuran at -78 - 20℃;	55%

: cadmium(II) nitrate tetrhydrate

: 100-21-0
terephthalic acid

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: [Cd(4-(1H-1,2,4-triazol-1-ylmethyl)cyanobenzene)(1,4-1,4-benzenedicarboxylic acid-H2)(H2O)]n

Conditions

Conditions	Yield
In water at 160℃; for 120h; Autoclave;	51%

...Expand

: cadmium(II) nitrate tetrhydrate

: 100-21-0
terephthalic acid

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: {[Cd2(4-(1H-1,2,4-triazol-1-ylmethyl)cyanobenzene)4(1,4-1,4-benzenedicarboxylic acid-H2)2(H2O)2]*3H2O}n

Conditions

Conditions	Yield
In water at 160℃; for 120h; Autoclave;	45%

...Expand

: cadmium(II) nitrate tetrhydrate

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: [Cd(4-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid-H2)2]n

Conditions

Conditions	Yield
With terephthalic acid; sodium hydroxide In water at 160℃; for 120h; pH=7.82 - 7.85; Autoclave;	42%

: 1331740-67-0
(2-bromo-4-(2-bromoethyl)phenoxy)triisopropylsilylane

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 1331740-68-1
4-(3-(3-bromo-4-(triisopropylsilyloxy)phenyl)-1-(1H-1,2,4-triazol-1-yl)-propyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: (2-bromo-4-(2-bromoethyl)phenoxy)triisopropylsilylane In tetrahydrofuran at -78 - 20℃;	40%

: 63416-70-6
3-(4-fluorophenyl)propanal

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 1-[1-(4-cyanophenyl)4-(4-fluorophenyl)-2-hydroxybutyl]-1,2,4-triazole

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 1-[1-(4-cyanophenyl)-4-(4-fluorophenyl)-1-butenyl]-1,2,4-triazole

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: n-BuLi / tetrahydrofuran 2: phosphorus pentachloride / acetonitrile / 2 h / Heating View Scheme

: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

A: 112809-28-6
4-[1-(1,3,4-triazolyl)methyl]benzonitrile hydrochloride

B: 112809-26-4
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In dichloromethane; di-isopropyl ether; isopropyl alcohol for 0.333333h; Product distribution / selectivity;

...Expand

: 104-53-0
3-phenyl-propionaldehyde

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 160145-90-4
1-[1-(4-cyanophenyl)-2-hydroxy-4-phenylbutyl]-1,2,4-triazole

Conditions

Conditions	Yield
With n-butyllithium

aqueous hydrogen chloride: aqueous hydrogen chloride

: 24484-55-7
1-bromo-3-(4-fluorophenyl)propane

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 1-[1-(4-cyanophenyl)-4-(4-fluorophenyl)butyl]-1,2,4-triazole

Conditions

Conditions	Yield
With n-butyllithium

...Expand

: 1194-02-1
4-fluorobenzonitrile

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 112809-51-5
letrozol

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at -15℃; for 7 - 8h; Product distribution / selectivity;
With lithium hexamethyldisilazane In tetrahydrofuran at -20 - -5℃; for 2h; Product distribution / selectivity;
Stage #1: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile With potassium tert-butylate In N,N-dimethyl-formamide at 0 - 5℃; for 1.5h; Stage #2: 4-fluorobenzonitrile In N,N-dimethyl-formamide at 0 - 5℃; for 1.5h;

: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

: 1194-02-1
4-fluorobenzonitrile

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

A: 112809-52-6
4-[α-(4-cyano-phenyl)-1-(1,3,4-triazol-1-yl)-methyl]-benzonitrile

B: 112809-51-5
letrozol

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at -15℃; for 3h; Product distribution / selectivity;

...Expand

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 112809-51-5
letrozol

Conditions

Conditions	Yield
Stage #1: 4-fluorobenzonitrile With lithium hexamethyldisilazane In tetrahydrofuran at -20℃; for 0.0833333h; Stage #2: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile In tetrahydrofuran at -15℃; for 0.5h; Product distribution / selectivity;

: 144-62-7
oxalic acid

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: 4-[(1-(1,2,4-triazolyl)methyl)]benzonitrile oxalate salt

Conditions

Conditions	Yield
In methanol; acetone at 25 - 30℃; for 0.5h;

: (4-(chloromethyl)phenoxy)triisopropylsilane

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

: C26H34N4OSi

Conditions

Conditions	Yield
Stage #1: 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: (4-chloromethylphenoxy)triisopropylsilylane In tetrahydrofuran at -78 - 20℃;

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Chemical Properties

Product Name: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
The Molecular formula of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3): C₁₀H₈N₄
The Molecular Weight of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3): 184.2
Molecular Structure :

Melting point: 69 °C
Appearance: White Solid
Synonyms: INTERMEDIATE OF LETROZOLE; 4-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZONITRILE;4-(1H-1,2,4-TRIAZOLYLMETHYL)BENZONITRILE;4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%;4-[1-(4-CYANOPHENYL)-HYDROXYMETHYL]-BENZONITRILE;4-[1-(1,2,4-triazolyl)-methyl-benzonitrile;4-1-(1,2,4-Triazolyl)-methyl-benzonitril;4-((1H-1,2,4-triazol-1-yl)methyl)benzonitrile (intermediate of letrozole);

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Uses

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3) is used as pharmaceutical intermediates.

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Safety Profile

The Hazard Codes of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):

Xn
The Risk Statements information of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):
10: Flammable
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
The Safety Statements information of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):
16: Keep away from sources of ignition - No smoking
22: Do not breathe dust
36/37/39: Wear suitable protective clothing, gloves and eye/face protection

Product Name

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile

Synthetic route

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Chemical Properties

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Uses

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Safety Profile

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