2-(Methylthio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one - ≥97% , CAS No.54346-18-8

CAS: 54346-18-8 Cat. No.: M176739 Peso molecular: 182.20

GRADE & PURITY ≥97%

Synonyms

J-506500 | W13315 | 2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol | SY098136 | CCG-51806 | A847210 | AMY10765 | DTXSID00384559 | MFCD00661935 | 2-(methylsulfanyl)-1H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one | IDI1_012747 | Maybridge3_001360 | P14093

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

J-506500 | W13315 | 2-(methylsulfanyl)pyrazolo[1, 5-a][1, 3, 5]triazin-4-ol | SY098136 | CCG-51806 | A847210 | AMY10765 | DTXSID00384559 | MFCD00661935 | 2-(methylsulfanyl)-1H, 4H-pyrazolo[1, 5-a][1, 3, 5]triazin-4-one | IDI1_012747 | Maybridge3_001360 | P14093

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CSC1=NC2=CC=NN2C(=O)N1
• IUPAC Name: 2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
• InChIKey: DOBWRWWGRZTEHG-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4OS/c1-12-5-8-4-2-3-7-10(4)6(11)9-5/h2-3H,1H3,(H,8,9,11)
• Isómeros SMILES: CSC1=NC2=CC=NN2C(=O)N1
• Peso molecular: 182.20
• Reaxy-Rn: 1212609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1212609&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrazolotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrazolotriazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolotriazines
• Alternative Parents: Pyrazolo[1,5-a][1,3,5]triazines Methylthio-s-triazines Alkyl-2-thio-S-triazines Triazinones Alkylarylthioethers Pyrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolotriazine - Pyrazolo[1,5-a][1,3,5]triazine - Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Triazinone - Alkylarylthioether - Triazine - 1,3,5-triazine - Azole - Pyrazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 182.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 182.026 Da
• Monoisotopic Mass: 182.026 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 242.000
• 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