1-Methyl-1,2,4-triazole

Base Information

• Chemical Name: 1-Methyl-1,2,4-triazole
• CAS No.: 6086-21-1
• Molecular Formula: C3H5N3
• Molecular Weight: 83.0928
• Hs Code.: 29339900
• European Community (EC) Number: 676-652-0
• DSSTox Substance ID: DTXSID20209699
• Nikkaji Number: J124.278D
• Wikidata: Q72491763
• Mol file: 6086-21-1.mol

Synonyms:1-methyl-1H-1,2,4-triazole

Chemical Property of 1-Methyl-1,2,4-triazole

Chemical Property:

• Appearance/Colour: Pale-yellow liquid
• Vapor Pressure: 1.16mmHg at 25°C
• Melting Point: 16 °C
• Refractive Index: 1.4705
• Boiling Point: 175.3 °C at 760 mmHg
• PKA: 3.30±0.10(Predicted)
• Flash Point: 59.8 °C
• PSA: 30.71000
• Density: 1.17 g/cm³
• LogP: -0.18490
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform, DMSO, Methanol
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 83.048347172
• Heavy Atom Count: 6
• Complexity: 45.3

Purity/Quality:

99% ^*data from raw suppliers

1-Methyl-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC=N1
• Uses: 1-METHYL-1,2,4-TRIAZOLE is an azole compound used for binding affinity with various cytochrome P 450 (CYP) proteins

Technology Process of 1-Methyl-1,2,4-triazole

There total 14 articles about 1-Methyl-1,2,4-triazole 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: 76.0%

1,2,4-Triazole (288-88-0) + methyl iodide (74-88-4) → 1-methyl-1H-1,2,4-triazole (6086-21-1) + 4-methyl-4H-[1,2,4]triazole (10570-40-8)

Guidance literature:

In acetonitrile; at 80 ℃; for 3h;

Reference yield: 74.0%

1,2,4-Triazole (288-88-0) + dimethyl sulfate (77-78-1) → 1-methyl-1H-1,2,4-triazole (6086-21-1) + 4-methyl-4H-[1,2,4]triazole (10570-40-8)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) acetonitrile, 0 deg C, 24 h, 2.) dichloromethane, a) from -25 to 20 deg C, 1 h, b) 20 deg C, 72 h;

Reference yield: 32.0%

1-chloro-1,2,4-triazole (21034-55-9) → 1,2,4-Triazole (288-88-0) + 1-methyl-1H-1,2,4-triazole (6086-21-1) + 1-iodo-1,2,4-triazole (21034-58-2)

Guidance literature:

With methyl iodide; In chloroform; at 20 ℃; for 48h;

upstream raw materials:

1,2,4-Triazole

dimethyl sulfate

methyl iodide

1-methyl-3-(1-methyl-1,2,4-triazol-4-ylio)benzimidazolium bis-(methyl sulphate)

Downstream raw materials:

1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone

4-benzyl-1-methyl-1,2,4-triazolium chloride

2-methyl-1,2,4-triazol-3-yl phenyl ketone

1-methyl-5-(phenylthio)-1H-1,2,4-triazole

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