1,2,4-Triazole - ≥99% , CAS No.288-88-0

CAS: 288-88-0 Cat. No.: T100645 Molecular Weight: 69.07 Beilstein Registry Number: 104767 EC Number: 206-022-9

GRADE & PURITY ≥99%

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

Room temperature

Shipped In

Normal

Overview

1,2,4-Triazole is present in a large variety of fungicides as C14-demethylase-inhibitors. In addition they are used in synthetic chemical reactions such as the design and preparation of ghrelin receptor ligand antagonists.

1,2,4-triazole and its derivatives are important structural moieties of many pharmaceutical drugs. Triazoles can also act as ligands to form coordination complexes with transition metal ions. Due to their electron-deficient nature, they exhibit excellent electron-transport and hole-blocking properties, making them promising organic materials in material science applications.

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

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180957
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180957
• 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
• WGK Germany: 2
• RTECS: XZ3806000
• Molecular Weight: 69.07
• Beilstein: 104767
• 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

• Solubility: Soluble in water
• Sensitivity: Light sensitive
• Flash Point(°F): 338 °F
• Flash Point(°C): 140 °C
• Boil Point(°C): 260℃
• Melt Point(°C): 119-122°C
• 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

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