Di(1H-1,2,4-triazol-1-yl)methanone

Base Information

• Chemical Name: Di(1H-1,2,4-triazol-1-yl)methanone
• CAS No.: 41864-22-6
• Molecular Formula: C5H4N6O
• Molecular Weight: 164.126
• Hs Code.: 2933990090
• European Community (EC) Number: 634-845-7
• UNII: W6HUA76TYR
• DSSTox Substance ID: DTXSID80402806
• Nikkaji Number: J1.245.717K
• Wikidata: Q72515419
• Mol file: 41864-22-6.mol

Synonyms:41864-22-6;Di(1H-1,2,4-triazol-1-yl)methanone;1,1'-CARBONYL-DI(1,2,4-TRIAZOLE);1,1'-Carbonyl-di-(1,2,4-triazole);Bis(1,2,4-triazol-1-yl)methanone;1,1'-Carbonyldi(1,2,4-triazole);W6HUA76TYR;Bis-[1,2,4]triazol-1-yl-methanone;1-(1H-1,2,4-triazole-1-carbonyl)-1H-1,2,4-triazole;MFCD00043399;Methanone, bis(1H-1,2,4-triazol-1-yl)-;C5H4N6O;UNII-W6HUA76TYR;SCHEMBL83387;DTXSID80402806;YHNUDLCUIKMNSN-UHFFFAOYSA-N;1,1-Carbonyl-di(1,2,4-triazole);1,1'-Carbonylbis(1,2,4-triazole);AKOS015909898;DS-7412;N,N'-Carbonyl-di-(1,2,4-triazole);1,1\'-Carbonyl-di(1,2,4-triazole);Bis(1H-1,2,4-triazol-1-yl)methanone;Bis(1H-1,2,4-triazole-1-yl) ketone;1,1'-Carbonylbis(1H-1,2,4-triazole);AC-24866;SY051255;bis [1H-1,2,4-triazol-1-yl]-methanone;AM20100110;C2325;CS-0008406;FT-0651820;EN300-7399983;J-503727;F0001-1171;1,1'-Carbonyl-di-(1,2,4-triazole), technical, >=90% (T)

Chemical Property of Di(1H-1,2,4-triazol-1-yl)methanone

Chemical Property:

• Melting Point: 145-150 °C
• Boiling Point: 429.092 °C at 760 mmHg
• PKA: -0.26±0.10(Predicted)
• Flash Point: 213.308 °C
• PSA: 78.49000
• Density: 1.752 g/cm³
• LogP: -0.61400
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), DMSO (Sparingly, Heated)
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.04465877
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

98%, ^*data from raw suppliers

N,N''-Carbonyl-di-(1,2,4-triazole) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 10250
• Hazard Codes: Xn
• Statements: 63-22-41-52/53-62-61
• Safety Statements: 22-26-36/37/39-61-36/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NN(C=N1)C(=O)N2C=NC=N2
• Uses: 1,1'-Carbonyl-di(1,2,4-triazole) is used in epoxidation reactions in organic synthesis. It is useful in preparing acyl triazolides from carboxylic acids. N,N''-Carbonyl-di-(1,2,4-triazole) is used in preparation of the bridged cycloformylpyridine derivative and their medical applications.

Technology Process of Di(1H-1,2,4-triazol-1-yl)methanone

There total 2 articles about Di(1H-1,2,4-triazol-1-yl)methanone 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:

1,2,4-Triazole (288-88-0) + phosgene (75-44-5) → 1,1'-Carbonyl-di-(1,2,4-triazole) (41864-22-6)

Guidance literature:

With tetrahydrofuran;

Reference yield:

→ 1,1'-Carbonyl-di-(1,2,4-triazole) (41864-22-6)

Guidance literature:

DOI:10.1021/jo01323a026

Reference yield: 100.0%

1,1'-Carbonyl-di-(1,2,4-triazole) (41864-22-6) + 3-(4-piperidinyl)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one (291509-61-0) + (R)-2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid ethyl ester (688020-65-7) → (R)-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-2-{[4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carbonyl]-amino}-propionic acid ethyl ester (688020-67-9)

Guidance literature:

1,1'-Carbonyl-di-(1,2,4-triazole); (R)-2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid ethyl ester; With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 0 ℃; for 0.75h;

3-(4-piperidinyl)-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one; In tetrahydrofuran; DMF (N,N-dimethyl-formamide); at 80 ℃; for 2h;

upstream raw materials:

1,2,4-Triazole

phosgene

Downstream raw materials:

1,2,4-Triazole

[1,2,4]Triazole-1-carboxylic acid 2,2,2-trichloro-ethyl ester

ethyl 1H-1,2,4-triazole-1-carboxylate

[1,2,4]Triazole-1-carboxylic acid 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester