Triazole - ≥95% , CAS No.338793-57-0

CAS: 338793-57-0 Cat. No.: T1049403 Molecular Weight: 211.22 PubChem CID: 2764127

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NC=NN2)N3C=CN=C3
• IUPAC Name: 5-(2-imidazol-1-ylphenyl)-1H-1,2,4-triazole
• InChIKey: MEOQWPMLKZKWFI-UHFFFAOYSA-N
• INCHI: 1S/C11H9N5/c1-2-4-10(16-6-5-12-8-16)9(3-1)11-13-7-14-15-11/h1-8H,(H,13,14,15)
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NC=NN2)N3C=CN=C3
• PubChem CID: 2764127
• Molecular Weight: 211.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenyl-1,2,4-triazoles N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenyltriazole - 1-phenylimidazole - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,4-triazole - 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 211.220 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 211.086 Da
• Monoisotopic Mass: 211.086 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 234.000
• 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. Qiqiao Liu, Wei Chen, Ying Wang, Zihan Ye, Sheng Liu, Jiang Yu, Guangyi Liu.  (2025)  New insights into the structure-activity relationship of the N containing heterocyclic activators for the lime depressed molybdenite flotation.  MINERALS ENGINEERING,      [PMID:] [10.1016/j.mineng.2025.109605]

2. Zongwu Wei, Sefeng Qin, Jiayi Wang, Chuncan Yang, Huafa Liang, Kungang Chai, Zhiqiang Lin, Fang Shen.  (2025)  Efficient adsorptive separation of Pb(Ⅱ) via Zn-triazole metal-organic framework.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2025.113780]

3. Abbas Touqeer, Mubeen Muhammad, Razzaq Abdul, Javed Umair, Raza Muneeb, Tabish Mohammad, Alotaibi Khalid M., Yasin Ghulam, Li Hui.  (2025)  RustNet: an automated approach for rust detection and quantification in steel structures using feature encoding and multilayer attention networks.  Archives of Civil and Mechanical Engineering,  25  (5): (1-25).  [PMID:] [10.1007/s43452-025-01312-5]

4. Haiqing Liu, Muhammad Jawad, Jingmao Zhao, Baomin Fan, Mohammad Tabish, Muhammad Mubeen, Mubashar Mahmood, Jingbao Wang.  (2025)  Filiform Corrosion Inhibition of Zn–Al–Mg-Coated Steel by Ti–Zr Conversion Coating: Crucial Role of Benzotriazole-5-Carboxylic Acid.  LANGMUIR,      [PMID:40613110] [10.1021/acs.langmuir.5c00791]