2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine

Base Information

• Chemical Name: 2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine
• CAS No.: 449756-97-2
• Molecular Formula: C9H10N4
• Molecular Weight: 174.205
• Hs Code.: 2933990090
• European Community (EC) Number: 809-294-2
• DSSTox Substance ID: DTXSID40406749
• Wikidata: Q72509765
• Mol file: 449756-97-2.mol

Synonyms:449756-97-2;2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine;(2-(1H-1,2,4-Triazol-1-yl)phenyl)methanamine;[2-(1,2,4-triazol-1-yl)phenyl]methanamine;2-[1,2,4]triazol-1-yl-benzylamine;[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine;1-[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine;Benzenemethanamine,2-(1H-1,2,4-triazol-1-yl)-;Benzenemethanamine, 2-(1H-1,2,4-triazol-1-yl)-;2-(1,2,4-triazol-1-yl)-benzylamine;SCHEMBL4611825;DTXSID40406749;NIIBEJVCPXCXBQ-UHFFFAOYSA-N;MFCD06617942;AKOS000260768;AB25362;AC-4276;AT12333;BS-24983;CS-0207097;FT-0654546;EN300-3022041;2-[1,2,4]triazol-1-yl-benzylamine, AldrichCPR;A826696

Chemical Property of 2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine

Chemical Property:

• Vapor Pressure: 7.55E-06mmHg at 25°C
• Refractive Index: 1.663
• Boiling Point: 375.863 °C at 760 mmHg
• Flash Point: 181.116 °C
• PSA: 56.73000
• Density: 1.268 g/cm³
• LogP: 1.42630
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 174.090546336
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

97% ^*data from raw suppliers

[2-(1H-1,2,4-triazol-1-yl)benzyl]amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CN)N2C=NC=N2

Technology Process of 2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine

There total 2 articles about 2-(1H-1,2,4-Triazol-1-yl)benzenemethanamine 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: 96.0%

2-(1',2',4'-triazol-1'-yl)benzonitrile (25699-87-0) → 2-(1,2,4-triazol-1-yl)-benzylamine (449756-97-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; under 2844.31 Torr;

DOI:10.1021/jm030303e

Reference yield:

2-fluorobenzonitrile (394-47-8) → 2-(1,2,4-triazol-1-yl)-benzylamine (449756-97-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 4 g / Cs₂CO₃ / dimethylformamide / 18 h / 50 °C

2: 96 percent / H₂ / Pd/C / ethanol / 2844.31 Torr

With hydrogen; caesium carbonate; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm030303e

Reference yield: 53.0%

N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanyl-L-proline (38675-10-4) + 2-(1,2,4-triazol-1-yl)-benzylamine (449756-97-2) → {1-(R)-benzyl-2-oxo-2-[2-(2-[1,2,4]triazol-1-yl-benzyl-carbamoyl)pyrrolidin-1-(S)-yl]-ethyl}carbamic acid tert-butyl ester (724710-05-8)

Guidance literature:

With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/jm030303e

upstream raw materials:

2-(1',2',4'-triazol-1'-yl)benzonitrile

2-fluorobenzonitrile

Downstream raw materials:

{1-(R)-benzyl-2-oxo-2-[2-(2-[1,2,4]triazol-1-yl-benzyl-carbamoyl)pyrrolidin-1-(S)-yl]-ethyl}carbamic acid tert-butyl ester