1-methyl-1H-1,2,3-triazole-4-carbaldehyde

Base Information

• Chemical Name: 1-methyl-1H-1,2,3-triazole-4-carbaldehyde
• CAS No.: 16681-69-9
• Molecular Formula: C4H5N3O
• Molecular Weight: 111.103
• Hs Code.: 2933990090
• European Community (EC) Number: 817-599-7
• DSSTox Substance ID: DTXSID601264437
• Nikkaji Number: J379.374E
• Mol file: 16681-69-9.mol

Synonyms:1-methyl-1H-1,2,3-triazole-4-carbaldehyde;16681-69-9;1-methyltriazole-4-carbaldehyde;MFCD10696345;1-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXALDEHYDE;SCHEMBL1130149;FRJSHBUKQSGJNG-UHFFFAOYSA-N;DTXSID601264437;AKOS006237172;AB57105;1-methyl-1,2,3-triazole-4-carbaldehyde;BS-12938;SY184011;1-Methyl-1,2,3-triazol-4-carboxaldehyde;CS-0106610;EN300-65210;1-methyl-1H-[1,2,3]triazole-4-carbaldehyde;C77602;F8881-3683;Z1013717706

Chemical Property of 1-methyl-1H-1,2,3-triazole-4-carbaldehyde

Chemical Property:

• Melting Point: 113-113.5 °C
• Boiling Point: 253.5±32.0 °C(Predicted)
• PKA: -0.79±0.10(Predicted)
• PSA: 47.78000
• Density: 1.31±0.1 g/cm3(Predicted)
• LogP: -0.37240
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.043261792
• Heavy Atom Count: 8
• Complexity: 95.3

Purity/Quality:

99% ^*data from raw suppliers

1-methyl-1H-1,2,3-triazole-4-carbaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(N=N1)C=O

Technology Process of 1-methyl-1H-1,2,3-triazole-4-carbaldehyde

There total 7 articles about 1-methyl-1H-1,2,3-triazole-4-carbaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

4-(diethoxymethyl)-1-methyl-1H-1,2,3-triazole → 1-methyl-1H-1,2,3-triazole-4-carbaldehyde (16681-69-9)

Guidance literature:

With trifluoroacetic acid; In water; at 20 ℃; for 1h;

Reference yield: 87.0%

[1-(1-Methyl-1H-[1,2,3]triazol-4-yl)-meth-(E)-ylidene]-phenyl-amine (129027-59-4) → 1-methyl-1H-1,2,3-triazole-4-carbaldehyde (16681-69-9)

Guidance literature:

With hydrogenchloride; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1039/c5cc08215c

Reference yield: 67.0%

[1-(1-Methyl-1H-[1,2,3]triazol-4-yl)-meth-(E)-ylidene]-phenyl-amine (133902-56-4) → 1-methyl-1H-1,2,3-triazole-4-carbaldehyde (16681-69-9)

Guidance literature:

With formic acid; In methanol; water; at 80 ℃;

upstream raw materials:

Propargylic aldehyde

methyl azide

[1-(1-Methyl-1H-[1,2,3]triazol-4-yl)-meth-(E)-ylidene]-phenyl-amine

[1-(1-Methyl-1H-[1,2,3]triazol-4-yl)-meth-(E)-ylidene]-phenyl-amine

Downstream raw materials:

1-methyl-1H-1,2,3-triazole-4-carboxylic acid

p-Methoxybenzyl (5R) 6-(1-methyl-1,2,3-triazol-4-ylmethylene)penem-3-carboxylate

ethyl 2-(4-fluorophenyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-oxo-1,2,3,4-tetrahydroquinoline-5-carboxylate