3-{[5-(3,4-dimethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid , CAS No.690249-66-2

CAS: 690249-66-2 Cat. No.: D934185 Peso molecular: 323.370

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NN=C1SCCC(=O)O)C2=CC(=C(C=C2)OC)OC
• IUPAC Name: 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
• InChIKey: OQSFXWHBRQEOFN-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O4S/c1-17-13(15-16-14(17)22-7-6-12(18)19)9-4-5-10(20-2)11(8-9)21-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)
• Peso molecular: 323.370

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkylarylthioethers Alkyl aryl ethers Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Sulfenyl compound - Thioether - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 323.370 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 323.094 Da
• Monoisotopic Mass: 323.094 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 374.000
• 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