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Chemistry
Heterocyclic Building Blocks
Triazoles
1-Methyl-1H-1,2,4-triazole-3-carbonitrile
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Triazoles
Nitriles

[ CAS No. 1142927-05-6 ]

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2D
Chemical Structure| 1142927-05-6
Chemical Structure| 1142927-05-6
Structure of 1142927-05-6 *Storage: {[proInfo.prStorage]}

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Quality Control of [ 1142927-05-6 ]

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COA GC NMR CNMR HPLC/UPLC LC-MS

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SDS

Product Details of [ 1142927-05-6 ]

CAS No. :1142927-05-6MDL No. :MFCD17241674
Formula :C4H4N4Boiling Point :-
Linear Structure Formula :-InChI Key :N/A
M.W :108.10Pubchem ID :60710317
Synonyms :

Computed Properties of [ 1142927-05-6 ]

TPSA : - H-Bond Acceptor Count : -
XLogP3 : - H-Bond Donor Count : -
SP3 : - Rotatable Bond Count : -

Safety of [ 1142927-05-6 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P264-P270-P271-P280-P301 P312-P302 P352-P304 P340-P305 P351 P338-P330-P332 P313-P337 P313-P362-P403 P233-P405-P501UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1142927-05-6 ]

  • Downstream synthetic route of [ 1142927-05-6 ]

[ 1142927-05-6 ] Synthesis Path-Downstream   1~3

  • 1
  • 3-cyano-1-chloro-1,2,4-triazole [ No CAS ]
  • [ 74-88-4 ]
  • [ 1142927-05-6 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In acetonitrile; at 70.0℃; for 6.0h; 3-cyano-1-chloro-1,2,4-triazole (2.35 g, 25 mmol) was added successively to a 250 mL dry three-Anhydrous potassium carbonate (3.45 g, 25 mmol),And anhydrous acetonitrile (90 mL)Stir evenlyAfter the addition of methyl iodide (3.53 g, 25 mmol)70 C reaction 6h,filter.The filtrate was evaporated under reduced pressure,To the residue was added water (200 mL)Extracted with dichloromethane (200 mL x 2)After drying, the reaction gave a white solid (2.3 g, 85%).
Reference： [1]Patent: CN103664899,2017,B.Location in patent: Paragraph 0348-0349
  • 2
  • [ 1142927-05-6 ]
  • [ 1571215-22-9 ]
YieldReaction ConditionsOperation in experiment
78.8% With sodium methylate; ammonium chloride; In methanol; at 5.0℃; for 12.0h; <strong>[1142927-05-6]1-methyl-3-cyano-1H-1,2,4-triazole</strong> (20 g, 185 mmol) and anhydrous methanol (500 mL) were added to 100 mL of dry three-Followed by the addition of sodium methoxide (14 g, 259 mmol) and amine chloride(14.8 g, 277.5 mmol),Stir at 5 C for 12 hThe filter,The filtrate was evaporated under reduced pressure,The residue was beaten with acetone,filter,A white solid (23.44 g, 78.8%) was obtained.
Reference： [1]Patent: CN103664899,2017,B.Location in patent: Paragraph 0352-0353
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In acetonitrile; at 70.0℃; for 12.0h; General procedure: [00267] Step A: Ethyl 4-(2-chloro-4-fluorophenyl)-1,6-dimethyl-2-(thiazol-2-yI)-1 ,4- dihydropyrimidine-5-carboxylateA mixture of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)- I ,4-dihydro pyrimidine-5-carboxylate (2 g, 5.3 mmol), iodomethane (0.97 g, 6.84 mmol) and potassium carbonate (1.47 g, 10.6 mmol) in acetonitrile (50 mL) was stirred at 70 C for 12 hours, and cooled to 25 C. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (PETROLEUM ETHER/EtOAc (V/V) 3/1) to give the title compound as a tawny solid (1.0 g, 48%). The compound was characterized by the following spectroscopic data:MS-ESI: (ESI, pos.ion) m/z: 394.0 [M+1f1H NMR (400 MHz, CDC1): 6 7.86 (d, 1H). 7.54-7.50 (m, IH), 7.48 (d. IH), 7.09-7.07 (m, IH), 6.95-6.90 (m, 1H), 5.92 (s, 1H), 4.09 (q, 2H), 3.54 (s, 3H), 2.49 (s, 3H), 1.19 (t, 3H).
85% With potassium carbonate; In acetonitrile; at 70.0℃; for 12.0h; General procedure: A mixture of ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (2 g, 5.3 mmol), iodomethane (0.97 g, 6.84 mmol) and potassium carbonate (1.47 g, 10.6 mmol) in acetonitrile (50 mL) was stirred at 70 C. for 12 hours, and cooled to 25 C. The reaction mixture was filtered and the filtrate was concentrated in vacuo. The residue was purified by a silica gel column chromatography (PETROLEUM ETHER/EtOAc (V/V)=3/1) to give the title compound as a tawny solid (1.0 g, 48%). The compound was characterized by the following spectroscopic data: MS-ESI: (ESI, pos.ion) m/z: 394.0 [M+1]+; 1H NMR (400 MHz, CDCl3): delta 7.86 (d, 1H), 7.54-7.50 (m, 1H), 7.48 (d, 1H), 7.09-7.07 (m, 1H), 6.95-6.90 (m, 1H), 5.92 (s, 1H), 4.09 (q, 2H), 3.54 (s, 3H), 2.49 (s, 3H), 1.19 (t, 3H).

Tags: 1142927-05-6 synthesis path| 1142927-05-6 SDS| 1142927-05-6 COA| 1142927-05-6 purity| 1142927-05-6 application| 1142927-05-6 NMR| 1142927-05-6 COA| 1142927-05-6 structure

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