2-Thioxo-2，3-dihydropyrazolo[1，5-a][1，3，5]triazin-4(1H)-one - ≥98% , CAS No.34682-99-0

CAS: 34682-99-0 Cat. No.: T701360 Molecular Weight: 168.18 PubChem CID: 2807624

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CNN2C1=NC(=S)NC2=O
• IUPAC Name: 2-sulfanylidene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• InChIKey: YSSDVMSKYUWULF-UHFFFAOYSA-N
• INCHI: 1S/C5H4N4OS/c10-5-8-4(11)7-3-1-2-6-9(3)5/h1-2,6H,(H,8,10,11)
• Isomeric SMILES: C1=CNN2C1=NC(=S)NC2=O
• PubChem CID: 2807624
• Molecular Weight: 168.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrazolotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrazolotriazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolotriazines
• Alternative Parents: Pyrazolo[1,5-a][1,3,5]triazines Triazinones Triazinethiones 1,3,5-triazines Pyrazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolotriazine - Pyrazolo[1,5-a][1,3,5]triazine - Triazinethione - Triazinone - Triazine - 1,3,5-triazine - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 168.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.011 Da
• Monoisotopic Mass: 168.011 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 295.000
• 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