4-amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol - ≥95% , CAS No.750624-63-6

CAS: 750624-63-6 Cat. No.: A1059589 Molecular Weight: 252.3 PubChem CID: 2120342

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)C2=NNC(=S)N2N)OC
• IUPAC Name: 4-amino-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
• InChIKey: FTJYAFXKNKTZIW-UHFFFAOYSA-N
• INCHI: 1S/C10H12N4O2S/c1-15-7-3-6(4-8(5-7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
• Isomeric SMILES: COC1=CC(=CC(=C1)C2=NNC(=S)N2N)OC
• PubChem CID: 2120342
• Molecular Weight: 252.3

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: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen 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: 252.300 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.068 Da
• Monoisotopic Mass: 252.068 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 324.000
• 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