5-Methyltetrazole - ≥98% , CAS No.4076-36-2

CAS: 4076-36-2 Cat. No.: M101657 Formula: C₂H₄N₄ Molecular Weight: 84.08 EC Number: 609-862-8

GRADE & PURITY ≥98%

Synonyms

AKOS005174188 | BCP22228 | GS-3021 | 5-Methyl-1H-Tertazole | A825278 | 5-Methyltetrazole | DL-1-Thioglycerol | M 5T | XJM | 5-Methyl-1H-1,2,3,4-tertazole | EN300-104530 | 5-methyl-2H-1,2,3,4-tetrazole | NSC 11136 | MFCD00129971 | SY031544 | 5-methyl-2H-te

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005174188 | BCP22228 | GS-3021 | 5-Methyl-1H-Tertazole | A825278 | 5-Methyltetrazole | DL-1-Thioglycerol | M 5T | XJM | 5-Methyl-1H-1,2,3,4-tertazole | EN300-104530 | 5-methyl-2H-1,2,3,4-tetrazole | NSC 11136 | MFCD00129971 | SY031544 | 5-methyl-2H-te

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488187988

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187988

Canonical Smiles

CC1=NNN=N1

IUPAC Name

5-methyl-2H-tetrazole

InChIKey

XZGLNCKSNVGDNX-UHFFFAOYSA-N

INCHI

1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)

Isomeric SMILES

CC1=NNN=N1

WGK Germany

3

Alternate CAS

4076-36-2

NSC Number

11136

Molecular Weight

84.08

Reaxy-Rn

606026

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606026&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Tetrazole - 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 tetrazoles. These are organic compounds containing a tetrazole ring, which is a five-member aromatic heterocycle made up of four nitrogen atoms and a one carbon atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• x_melt_point_char: 142-146℃
• Molecular Weight: 84.080 g/mol
• XLogP3: -0.100
• 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: 54.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 44.800
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4076-36-2, the molecular formula is C2H4N4, and the molecular weight is 84.08 g/mol. InChIKey XZGLNCKSNVGDNX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.