1H-1,2,4-Triazole-3-carboxylic acid

Base Information

• Chemical Name: 1H-1,2,4-Triazole-3-carboxylic acid
• CAS No.: 4928-87-4
• Molecular Formula: C3H3N3O2
• Molecular Weight: 113.076
• Hs Code.: 29339900
• European Community (EC) Number: 610-450-5
• NSC Number: 202574,165527
• UNII: 7MLK3JCX3W
• DSSTox Substance ID: DTXSID10197753
• Nikkaji Number: J2.669.328D
• Wikidata: Q27268579
• Mol file: 4928-87-4.mol

Synonyms:4928-87-4;1H-1,2,4-Triazole-3-carboxylic acid;1,2,4-Triazole-3-carboxylic acid;1H-1,2,4-triazole-5-carboxylic acid;1H-[1,2,4]Triazole-3-carboxylic acid;4H-1,2,4-triazole-3-carboxylic acid;S-Triazole-3-carboxylic acid;NSC-165527;NSC-202574;UNII-7MLK3JCX3W;MFCD00078268;7MLK3JCX3W;Ribavirin impurity C [EP];NSC 165527;1h-[1,2,4]-triazole-3-carboxylic acid;1,2,4-Triazole-5-carboxylic acid;NSC165527;4h-1,2,4-triazolic acid;SCHEMBL29486;DTXSID10197753;1,2,4-Triazole-3-carboxylicacid;KUC106915N;AMY14578;BBL033501;NSC202574;STK394153;4H-1,2,4-Triazole-3-carboxylicacid;AKOS000294956;AKOS000296736;AKOS003234045;AB02998;AB04453;KSC-20-063;PS-4843;AC-14395;SY018482;TS-00001;1,2,4-Triazole-3-carboxylic acid, 97%;RIBAVIRIN IMPURITY C [EP IMPURITY];BB 0260612;CS-0030760;FT-0600896;EN300-100741;F14915;A827694;J-200131;Q27268579;F0001-1285;methyl 1H-1,2,4-triazole-5-carboxylate;1H-[1,2,4]-Triazole-3-carboxylic acid

Chemical Property of 1H-1,2,4-Triazole-3-carboxylic acid

Chemical Property:

• Appearance/Colour: Yellowish crystalline powder
• Vapor Pressure: 1.09E-08mmHg at 25°C
• Melting Point: 132-136 °C
• Boiling Point: 444.6 °C at 760 mmHg
• PKA: 10.78±0.20(Predicted)
• Flash Point: 222.7 °C
• PSA: 78.87000
• Density: 1.694 g/cm³
• LogP: -0.49710
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Aqueous Base (Slightly), DMSO (Slightly, Sonicated), Methanol (Slightly, Heated,
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 113.022526347
• Heavy Atom Count: 8
• Complexity: 105

Purity/Quality:

1,2,4-Triazole-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NNC(=N1)C(=O)O
• Uses: 1,2,4-Triazole-3-carboxylic Acid is a major metabolite of the antiviral agent Ribavirin (R414475). 1,2,4-Triazole-3-carboxylic Acid (Ribavirin EP Impurity C) is a major metabolite of the antiviral agent Ribavirin (R414475).

Technology Process of 1H-1,2,4-Triazole-3-carboxylic acid

There total 15 articles about 1H-1,2,4-Triazole-3-carboxylic acid 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: 95.6%

5-amino-1H-[1,2,4]triazole-3-carboxylic acid (3641-13-2) → 1,2,4-triazole-3-carboxylic acid (4928-87-4)

Guidance literature:

With hypophosphorous acid; sodium nitrite; In isopropylalcohol; water; at 5 - 50 ℃; for 1.41667h;

Reference yield: 83.0%

1,2,4-triazole-3-formyl-N-phenylamine → 3-carboxylic acid-4H-1,2,4-triazole (4928-87-4)

Guidance literature:

With tetra(n-butyl)ammonium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In water; for 2h; Reagent/catalyst; Reflux;

Reference yield:

→ 1,2,4-triazole-3-carboxylic acid (4928-87-4)

Guidance literature:

With alkaline permanganate;

upstream raw materials:

[1,2,4]triazolo[4,3-a]pyridine

5-amino-1H-[1,2,4]triazole-3-carboxylic acid

4-phenyl-1-(1,2,4-triazol-3-yl-carbonyl)-thiosemicarbazide

4-(4-methoxyphenyl)-1-(1,2,4-triazol-3-yl-carbonyl)-thiosemicarbazide

Downstream raw materials:

1H-1,2,4-triazole-3-carboxylic acid ethyl ester

1,2,4-Triazole

N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-4H-1,2,4-triazole-3-carboxamide

N-[2-[[4-[(1R,3S)-3-[[(1R)-1-(4-fluoro-3-methoxy-phenyl)ethyl]-amino]cyclopentyl]benzoyl]amino]ethyl]-1H-1,2,4-triazole-3-carboxamide

Refernces

• 1、 Zhang, Jia,Han, Zheng,Lu, Jiaqi,Li, Yuguo,Liao, Xuhe,van Zijl, Peter C.,Yang, Xing,Liu, Guanshu. "Triazoles as T2-Exchange Magnetic Resonance Imaging Contrast Agents for the Detection of Nitrilase Activity". . p. 15013 - 15018. Retrieved 2018.
• 2、 -. "Synthesis method of 1, 2, 4-triazole-3-formic acid". Paragraph 0030; 0032; 0034; 0036; 0038; 0040; 0042; 0044. . Retrieved 2020/08/09.