4H-1,2,4-Triazole - ≥95% , CAS No.63598-71-0

CAS: 63598-71-0 Cat. No.: H589754 Molecular Weight: 69.07 EC Number: ‘206-022-9

GRADE & PURITY ≥95%

Synonyms

4H-1,2,4-triazole | Triazole-[13C2,15N3] | AMY40414 | MFCD00005228 | NSC 83128 | T0340 | 1, 2, 4 triazole | 4H-1,4-Triazole | A819652 | 1,2,4,-triazole | 1,2,4-Triazole, analytical standard | 1H-1,2,4-TRIAZOLE [HSDB] | CHEBI:46077 | E76126 | 1,2,4-triazol

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4H-1, 2, 4-triazole | Triazole-[13C2, 15N3] | AMY40414 | MFCD00005228 | NSC 83128 | T0340 | 1, 2, 4 triazole | 4H-1, 4-Triazole | A819652 | 1, 2, 4, -triazole | 1, 2, 4-Triazole, analytical standard | 1H-1, 2, 4-TRIAZOLE [HSDB] | CHEBI:46077 | E76126 | 1, 2, 4-triazol

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC=NN1
• IUPAC Name: 1H-1,2,4-triazole
• InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
• INCHI: 1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
• Isomeric SMILES: C1=NC=NN1
• RTECS: XZ3806000
• NSC Number: NSC Number': ['83128
• Molecular Weight: 69.07
• Reaxy-Rn: 104767
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=104767&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: 1,2,4-triazole

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)

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 69.070 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 69.0327 Da
• Monoisotopic Mass: 69.0327 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 28.100
• 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

1. Wentao Zheng, Guangwen Yu, Guibing Xia, Wanghao Shen, Weizhong Shi, Tengteng Zhou, Xiankun Wu.  (2023)  Experimental solubility and thermodynamic modeling of nitric oxide absorption in low-viscosity DBU-based deep eutectic solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2023.121785]

2. Xiaomin Zhang, Wenjie Xiong, Lingling Peng, Youting Wu, Xingbang Hu.  (2020)  Highly selective absorption separation of H2S and CO2 from CH4 by novel azole-based protic ionic liquids.  AICHE JOURNAL,  66  (6): (e16936).  [PMID:] [10.1002/aic.16936]

3. Zhenzhen Wu, Juan Li, Xian-Ming Zhang.  (2017)  Heterogeneous hybrid of propyl amino functionalized MCM-41 and 1H-1,2,4-triazole for high efficient intermediate temperature proton conductor.  RSC Advances,  7  (82): (52321-52326).  [PMID:] [10.1039/C7RA10535E]

4. Xiaoyan Liu, Pengyu Guo, Zhiwei Liu, Borong Zhang, Sijia Li, Xin Liu, Yunling Liu.  (2025)  Statistical Insights into MOF Design: A Pillar-Layered MOF with High-Density N/O Sites for One-Step C2 Separation.  INORGANIC CHEMISTRY,      [PMID:40764260] [10.1021/acs.inorgchem.5c03098]