4-(1H-1,2,3-benzotriazol-1-yl)pyrimidin-2-amine - ≥95% , CAS No.1542059-06-2

CAS: 1542059-06-2 Cat. No.: H933108 PubChem CID: 80853211

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=NN2C3=NC(=NC=C3)N
• IUPAC Name: 4-(benzotriazol-1-yl)pyrimidin-2-amine
• InChIKey: UMUPYEIXIUWMBR-UHFFFAOYSA-N
• INCHI: 1S/C10H8N6/c11-10-12-6-5-9(13-10)16-8-4-2-1-3-7(8)14-15-16/h1-6H,(H2,11,12,13)
• Isomeric SMILES: C1=CC=C2C(=C1)N=NN2C3=NC(=NC=C3)N
• PubChem CID: 80853211

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Aminopyrimidines and derivatives Benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aminopyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 212.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 212.081 Da
• Monoisotopic Mass: 212.081 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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