3,4-Diamino-6-(thiophen-2-yl)-4,5-dihydro-1,2,4-triazin-5-one - ≥95% , CAS No.791567-84-5

CAS: 791567-84-5 Cat. No.: D984669 Peso molecular: 209.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CSC(=C1)C2=NN=C(N(C2=O)N)N
• IUPAC Name: 3,4-diamino-6-thiophen-2-yl-1,2,4-triazin-5-one
• InChIKey: MQKUSFIXNVZLSY-UHFFFAOYSA-N
• INCHI: 1S/C7H7N5OS/c8-7-11-10-5(6(13)12(7)9)4-2-1-3-14-4/h1-3H,9H2,(H2,8,11)
• Peso molecular: 209.230

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotriazines
• Alternative Parents: 1,2,4-triazines Thiophenes Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminotriazine - 1,2,4-triazine - Thiophene - Heteroaromatic compound - Lactam - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
• 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: 209.230 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.037 Da
• Monoisotopic Mass: 209.037 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 326.000
• 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