3-Nitro-1,2,4-triazole

Base Information

• Chemical Name: 3-Nitro-1,2,4-triazole
• CAS No.: 24807-55-4
• Molecular Formula: C2H2N4O2
• Molecular Weight: 114.063
• Hs Code.: 29339990
• European Community (EC) Number: 246-468-1
• NSC Number: 133107
• DSSTox Substance ID: DTXSID60179504
• Nikkaji Number: J1.245.646H,J3.176.791A,J100.998B
• Mol file: 24807-55-4.mol

Synonyms:3-Nitro-1,2,4-triazole;24807-55-4;3-Nitro-1H-1,2,4-triazole;5-nitro-1H-1,2,4-triazole;1H-1,2,4-Triazole, 3-nitro-;3-nitro-4H-1,2,4-triazole;s-Triazole, 3-nitro-;MFCD00009749;3-Nitro-[1,2,4]TRIAZOLE;EINECS 246-468-1;C2H2N4O2;NSC133107;3-Nitro-1,4-triazole;3-nitro-1,2,4 triazole;5-nitro-1,2,4-triazole;SCHEMBL45065;3-nitro-2H-1,2,4-triazole;SCHEMBL16408536;1H-1,4-Triazole, 3-nitro-;3-Nitro-H'-1,2,4-triazole;KUEFXPHXHHANKS-UHFFFAOYSA-;DTXSID60179504;3-Nitro-4H-[1,2,4]triazole;1H-1,2,4-Triazole, 5-nitro-;C2-H2-N4-O2;STR07085;BBL010181;STK397333;AKOS000307934;AKOS009156952;AKOS015922366;AKOS024047101;AKOS037622062;3-Nitro-1H-1,2,4-triazole-1-ide;AC-8315;AT11942;CS-W011252;NSC 133107;NSC-133107;PS-5276;s10287;3-Nitro-4-azonia-1H-1,2,4-triazole;SY031538;LS-192866;AM20090280;FT-0601277;FT-0616214;N0477;EN300-45286;A817501;W-107280;Z499431522

Chemical Property of 3-Nitro-1,2,4-triazole

Chemical Property:

• Appearance/Colour: White or light yellow powder
• Vapor Pressure: 6.54E-07mmHg at 25°C
• Melting Point: 212-214 °C
• Refractive Index: 1.627
• Boiling Point: 409.4 °C at 760 mmHg
• PKA: 5.92±0.20(Predicted)
• Flash Point: 201.4 °C
• PSA: 87.39000
• Density: 1.727 g/cm³
• LogP: 0.23610
• Storage Temp.: 0-6°C
• Solubility.: Methanol
• Water Solubility.: slightly soluble
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 114.01777532
• Heavy Atom Count: 8
• Complexity: 98.7

Purity/Quality:

99.9% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi, Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NNC(=N1)[N+](=O)[O-]
• Uses: 3-Nitro-1,2,4-triazole is used in oligonucleotide synthesis. Also a radiosensitizer of hypoxic cells in vitro.

Technology Process of 3-Nitro-1,2,4-triazole

There total 15 articles about 3-Nitro-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: 85.0%

3(5)-amino-1,2,4-triazole (61-82-5) → 3-nitro-1,2,4-triazole (24807-55-4)

Guidance literature:

With oxone||potassium monopersulfate triple salt; In water; at 40 ℃; for 36h; Solvent; Time; Temperature; Green chemistry;

DOI:10.1021/op5000754

Reference yield: 77.0%

3-amino-1,2,4-triazole (61-82-5) → 3-nitro-1,2,4-triazole (24807-55-4)

Guidance literature:

With sodium tungstate; water; dihydrogen peroxide; at 20 ℃; for 24h;

Reference yield: 57.0%

3(5)-amino-1,2,4-triazole (61-82-5) + sulfuric acid (7664-93-9) → 3-nitro-1,2,4-triazole (24807-55-4)

Guidance literature:

With urea; sodium nitrite; In water; acetic acid;

upstream raw materials:

3⁽⁵⁾-amino-1,2,4-triazole

potassium salt of 3-nitro-1,2,4-triazole

(3-nitro-1H-1,2,4-triazol-1-yl)methanol

C₅H₄N₈O₄

Downstream raw materials:

methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)propanoate

3-Nitro-1-β-D-ribofuranosyl-1,2,4-triazol

2-(trimethylsilyl)ethyl 3-nitro-1H-1,2,4-triazole-1-carboxylate

benzyl 3-nitro-1H-1,2,4-triazole-1-carboxylate

Refernces

• 1、 Petersen, Rico,Jensen, Jakob F.,Nielsen, Thomas E.. "An Improved Protocol for the Synthesis of 1-(Mesitylenesulfonyl)-3-nitro-1, 2,4-triazole (MSNT)". . p. 267 - 271. Retrieved 2014.
• 2、 Kofman,Paketina. "Oxidation of Amino Derivatives of 1,2,4-Triazole". . p. 1125 - 1132. Retrieved 2007/10/03.