4-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one - ≥98% , CAS No.5097-86-9

CAS: 5097-86-9 Cat. No.: C184868 Molecular Weight: 195.6

GRADE & PURITY ≥98%

Synonyms

4-(4-Chlorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one | AKOS006308404 | 4-(4-Chlorophenyl)-1H-1,2,4-triazol-5(4H)-one | MFCD11053882 | BS-28565 | 4-(4-chlorophenyl)-3(2H,4H)-1,2,4-triazolone | A871405 | 4-(4-chlorophenyl)-2H-1,2,4-triazol-3(4H)-one | DTXS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-Chlorophenyl)-2, 4-dihydro-3H-1, 2, 4-triazol-3-one | AKOS006308404 | 4-(4-Chlorophenyl)-1H-1, 2, 4-triazol-5(4H)-one | MFCD11053882 | BS-28565 | 4-(4-chlorophenyl)-3(2H, 4H)-1, 2, 4-triazolone | A871405 | 4-(4-chlorophenyl)-2H-1, 2, 4-triazol-3(4H)-one | DTXS

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C=NNC2=O)Cl
• IUPAC Name: 4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
• InChIKey: PMXUOAFWKPAZIG-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
• Isomeric SMILES: C1=CC(=CC=C1N2C=NNC2=O)Cl
• Molecular Weight: 195.6
• Reaxy-Rn: 610886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=610886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 195.600 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 195.02 Da
• Monoisotopic Mass: 195.02 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 236.000
• 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