4-Amino-4H-1,2,4-triazole - ≥98%(HPLC) , CAS No.584-13-4

CAS: 584-13-4 Cat. No.: A107206 Molecular Weight: 84.08 Beilstein Registry Number: 107563 EC Number: 209-533-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

A831867 | DTXSID9033058 | STK396235 | SY001769 | 4-Amino-1,4(4H)-triazole | FMCUPJKTGNBGEC-UHFFFAOYSA- | 4H-1,2,4-TRIAZOLE, 4-AMINO- | NCGC00254186-01 | 4-Amino-4H-1,2,4-triazole, Vetec(TM) reagent grade, 98% | AI3-23640 | EINECS 209-533-5 | NSC 7242 | 1-

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Application

4-Amino-1,2,4-triazole is used as an intermediate for the preparation of antifungal agent like fluconazole.

Specifications

Synonyms

A831867 | DTXSID9033058 | STK396235 | SY001769 | 4-Amino-1, 4(4H)-triazole | FMCUPJKTGNBGEC-UHFFFAOYSA- | 4H-1, 2, 4-TRIAZOLE, 4-AMINO- | NCGC00254186-01 | 4-Amino-4H-1, 2, 4-triazole, Vetec(TM) reagent grade, 98% | AI3-23640 | EINECS 209-533-5 | NSC 7242 | 1-

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488181341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181341
• Canonical Smiles: C1=NN=CN1N
• IUPAC Name: 1,2,4-triazol-4-amine
• InChIKey: FMCUPJKTGNBGEC-UHFFFAOYSA-N
• INCHI: 1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
• Isomeric SMILES: C1=NN=CN1N
• WGK Germany: 2
• RTECS: XZ3850200
• Molecular Weight: 84.08
• Beilstein: 107563
• Reaxy-Rn: 107563
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107563&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and methanol
• Sensitivity: Light sensitive
• Melt Point(°C): 84-86°C
• Molecular Weight: 84.080 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 84.0436 Da
• Monoisotopic Mass: 84.0436 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 38.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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2. Hu Tian, Yuanyuan Zhang, Lin Liu, Jinjuan Xing, Xiaojun Wang.  (2023)  Assessment of anti-corrosion behavior of three triazolyl Schiff bases in 3.5 wt% NaCl Solution: Experimental and theoretical approaches.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2023.106937]

3. Di Wang, Ren Zhang, Jin Liu, Bibi Ji, Wenping Wang, Mengyuan Peng, Chen Huang, Lizhuoran Cheng, Yi Ding.  (2023)  Synthesis and Characterization of a One-Dimensional Malleable Spin-Crossover Polymer Complex Modified by Methoxy Polyethylene Glycol.  Polymers,  15  (10): (2363).  [PMID:37242938] [10.3390/polym15102363]

4. Hafezeh Nabipour, Xin Wang, Mohammad Ziaur Rahman, Lei Song, Yuan Hu.  (2022)  Improvement of the flame retardant and thermomechanical properties of epoxy resins by a vanillin-derived cyclotriphosphazene-cored triazole compound.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2022.110088]

5. Hafezeh Nabipour, Haoxin Niu, Xin Wang, Sadia Batool, Yuan Hu.  (2021)  Fully bio-based epoxy resin derived from vanillin with flame retardancy and degradability.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2021.105034]

6. Y. L. Zhao, G. D. Lai, G. G. Li, Y. L. Shang, J. C. Shi.  (2020)  Identifying C2H4N4 structural isomers using fs-laser induced breakdown spectroscopy.  ANALYST,  145  (22): (7372-7379).  [PMID:32930677] [10.1039/D0AN01593H]

7. Satish Gudala, Miao Dong, Xinrui Lin, Ruotong Liu, Annadurai Vinothkanna, Anubhuti Jha, Archi Sharma, Dazhuang Wang, Xinghua Liu, Jianxin Yang.  (2024)  1,2,4-Triazolo-quinazolinones as Effective Antifoulants: Molecular Design, Synthesis, and Biological Evaluation.  LANGMUIR,      [PMID:39012063] [10.1021/acs.langmuir.4c01393]

8. Ruoyao Zhang, Yi Zheng, Qiuya Zhang, Zelin Wu, Lei Wang, Juan Zhang, Hongwei Ren, Erhong Duan.  (2024)  Nitrogen-doped carbon quantum dots based on deep eutectic solvents precursors detect Cr6+ in environmental water.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.112391]