1H-1,2,4-Triazole-5-sulfonamide - ≥97% , CAS No.89517-96-4

CAS: 89517-96-4 Cat. No.: H635004 Molecular Weight: 148.14 EC Number: 823-756-0 PubChem CID: 21797096

GRADE & PURITY ≥97%

Synonyms

A843217 | 1H-1,2,4-Triazole-3-sulfonamide(9ci) | 4H-1,2,4-triazole-3-sulfonamide | AKOS015949381 | 1H-1,2,4-TRIAZOLE-3-SULFONAMIDE | Florasulam metabolite TSA | AKOS006377386 | 1,2,4-triazolesulfonamide | SCHEMBL50394 | WXJWETDFIWKUHH-UHFFFAOYSA-N | 1H-1,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

A843217 | 1H-1, 2, 4-Triazole-3-sulfonamide(9ci) | 4H-1, 2, 4-triazole-3-sulfonamide | AKOS015949381 | 1H-1, 2, 4-TRIAZOLE-3-SULFONAMIDE | Florasulam metabolite TSA | AKOS006377386 | 1, 2, 4-triazolesulfonamide | SCHEMBL50394 | WXJWETDFIWKUHH-UHFFFAOYSA-N | 1H-1,

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=NNC(=N1)S(=O)(=O)N
• IUPAC Name: 1H-1,2,4-triazole-5-sulfonamide
• InChIKey: WXJWETDFIWKUHH-UHFFFAOYSA-N
• INCHI: 1S/C2H4N4O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H2,3,7,8)(H,4,5,6)
• Isomeric SMILES: C1=NNC(=N1)S(=O)(=O)N
• Alternate CAS: 89517-96-4
• PubChem CID: 21797096
• Molecular Weight: 148.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonamides
• Alternative Parents: Triazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - 1,2,4-triazole - Sulfonyl - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonamides. These are compounds containing the sulfonamide functional group, an amide of sulfonic acid with the general structure R1S(=O)2N(R2)R3 (R1=alkyl, aryl; R2,R3=H, alkyl, aryl).
• 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: 148.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 148.005 Da
• Monoisotopic Mass: 148.005 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 181.000
• 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