5-(3-Methoxyphenyl)-1,2,4-triazin-3-amine - ≥97% , CAS No.886497-35-4

CAS: 886497-35-4 Cat. No.: M1265946 Molecular Weight: 202.217 PubChem CID: 7176086

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=CN=NC(=N2)N
• IUPAC Name: 5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• InChIKey: TYLBPNRQFRHVNH-UHFFFAOYSA-N
• INCHI: 1S/C10H10N4O/c1-15-8-4-2-3-7(5-8)9-6-12-14-10(11)13-9/h2-6H,1H3,(H2,11,13,14)
• Isomeric SMILES: COC1=CC=CC(=C1)C2=CN=NC(=N2)N
• PubChem CID: 7176086
• Molecular Weight: 202.217

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aminotriazines Alkyl aryl ethers 1,2,4-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aminotriazine - Monocyclic benzene moiety - Triazine - 1,2,4-triazine - Heteroaromatic compound - Organoheterocyclic compound - Ether - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 202.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 202.085 Da
• Monoisotopic Mass: 202.085 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 202.000
• 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