1-(2,4,6-Triisopropylphenylsulfonyl)-1,2,4-triazole - ≥98%(HPLC) , CAS No.54230-60-3

CAS: 54230-60-3 Cat. No.: T138965 Molecular Weight: 335.47 EC Number: 259-035-7 PubChem CID: 688654

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-502808 | BKJMMUUBRUWPPQ-UHFFFAOYSA-N | 1-(2,4,6-triisopropylphenylsulfonyl)-1H-1,2,4-triazole | C93490 | 1-(2,4,6-Triisopropylphenylsulfonyl)-1,2,4-triazole | 1-((2,4,6-Tris(isopropyl)phenyl)sulphonyl)-1H-1,2,4-triazole | EINECS 259-035-7 | 1-[2,4,6-tri

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

J-502808 | BKJMMUUBRUWPPQ-UHFFFAOYSA-N | 1-(2, 4, 6-triisopropylphenylsulfonyl)-1H-1, 2, 4-triazole | C93490 | 1-(2, 4, 6-Triisopropylphenylsulfonyl)-1, 2, 4-triazole | 1-((2, 4, 6-Tris(isopropyl)phenyl)sulphonyl)-1H-1, 2, 4-triazole | EINECS 259-035-7 | 1-[2, 4, 6-tri

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC=N2)C(C)C
• IUPAC Name: 1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
• InChIKey: BKJMMUUBRUWPPQ-UHFFFAOYSA-N
• INCHI: 1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)N2C=NC=N2)C(C)C
• PubChem CID: 688654
• Molecular Weight: 335.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Phenylpropanes Cumenes Benzenesulfonyl compounds Triazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Cumene - Phenylpropane - Benzenesulfonyl group - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,2,4-triazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 115 °C
• Molecular Weight: 335.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 335.167 Da
• Monoisotopic Mass: 335.167 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 467.000
• 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