N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine - ≥95% , CAS No.879624-53-0

CAS: 879624-53-0 Cat. No.: N1042970 Molecular Weight: 235.67 PubChem CID: 6457902

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1Cl)NC2=NC=NC(=N2)N
• IUPAC Name: 2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
• InChIKey: XYWGUTRJUZSEQY-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClN5/c1-6-7(11)3-2-4-8(6)15-10-14-5-13-9(12)16-10/h2-5H,1H3,(H3,12,13,14,15,16)
• Isomeric SMILES: CC1=C(C=CC=C1Cl)NC2=NC=NC(=N2)N
• PubChem CID: 6457902
• Molecular Weight: 235.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: Aniline and substituted anilines Toluenes Chlorobenzenes Aryl chlorides 1,3,5-triazines Heteroaromatic compounds Secondary amines Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3,5-triazine - Heteroaromatic compound - Secondary amine - Azacycle - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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: 235.670 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 235.062 Da
• Monoisotopic Mass: 235.062 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 227.000
• 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