Sodium 1,2,4-Triazolide - ≥96% , CAS No.41253-21-8

CAS: 41253-21-8 Cat. No.: S161116 Molecular Weight: 91.05 Beilstein Registry Number: 26(2)7 EC Number: 255-280-9 PubChem CID: 4649906

GRADE & PURITY ≥96%

Synonyms

Sodium 1H-1,2,4-triazolide | SMR000857331 | 1,2,4-Triazolylsodium | 1h-1,2,4-triazole sodium salt | J321.870H | MLS001335997 | sodium 1,2,4-triazol-1-ide | Tox21_200054 | MLS001335998 | C2H2N3Na | NVMNEWNGLGACBB-UHFFFAOYSA-N | EC 255-280-9 | 1H-1,2,4-Tria

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1,2,4-Triazole sodium derivative (sodium-1,2,4-triazolide) may be used in chemical synthesis studies.

Specifications

Synonyms

Sodium 1H-1, 2, 4-triazolide | SMR000857331 | 1, 2, 4-Triazolylsodium | 1h-1, 2, 4-triazole sodium salt | J321.870H | MLS001335997 | sodium 1, 2, 4-triazol-1-ide | Tox21_200054 | MLS001335998 | C2H2N3Na | NVMNEWNGLGACBB-UHFFFAOYSA-N | EC 255-280-9 | 1H-1, 2, 4-Tria

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194946
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194946
• Canonical Smiles: C1=NC=N[N-]1.[Na+]
• IUPAC Name: sodium;2,4-diaza-1-azanidacyclopenta-2,4-diene
• InChIKey: NVMNEWNGLGACBB-UHFFFAOYSA-N
• INCHI: 1S/C2H2N3.Na/c1-3-2-5-4-1;/h1-2H;/q-1;+1
• Isomeric SMILES: C1=NC=N[N-]1.[Na+]
• PubChem CID: 4649906
• Molecular Weight: 91.05
• Beilstein: 26(2)7
• Reaxy-Rn: 3570104

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 Organic zwitterions Organic sodium salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic alkali metal salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organic zwitterion - 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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Lymphoblastoid cell (5959 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: Moisture sensitive
• Melt Point(°C): 327°C(lit.)
• Molecular Weight: 91.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 91.0146 Da
• Monoisotopic Mass: 91.0146 Da
• Topological Polar Surface Area: 26.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.000
• 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: 2

XLogP3

References

1. Jiawei Ruan, Lifang Chen, Xinzi Wu, Shaokang Qian, Kunchi Xie, Xiaoyi Zhang, Hongye Cheng, Zhen Song, Zhiwen Qi.  (2024)  Hydroxyl-functionalization promoted activity and recovery of ionic liquids in direct dimethyl carbonate synthesis from CO2.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2024.124557]

2. Kaige Jia, Shaojuan Zeng, Guilin Li, Wei Liu, Yinge Bai, Xiangping Zhang, Tao Wang, Mengxiang Fang.  (2024)  Impurities effect on CO2 capture from flue gas by energy-efficient diazole-functionalized ionic liquid solvents.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.130270]

3. Wanting Zhang, Jiawei Ruan, Xinzi Wu, Qian Liu, Kunchi Xie, Lifang Chen, Zhiwen Qi.  (2025)  1-Butyl-1-methylpyrrolidinium-based ionic liquids for integrated CO2 absorption and transformation into dimethyl carbonate.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.168788]

4. Xinzi Wu, Jiawei Ruan, Lifang Chen, Zhiwen Qi.  (2024)  Dihydroxyl-Cooperative 1,2,4-Triazole-Based Ionic Liquid for Robust Reversible CO2 Absorption.  LANGMUIR,      [PMID:39311054] [10.1021/acs.langmuir.4c01171]

5. Jiawei Ruan, Xiaoyi Zhang, Wanting Zhang, Xinzi Wu, Qian Liu, Zhen Song, Lifang Chen, Zhiwen Qi.  (2025)  Intensified direct synthesis of dimethyl carbonate from CO2 using 1-alkyl-3-methylimidazolium triazolide ionic liquids by reactive extraction strategy.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.163545]