2-({5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide , CAS No.262858-64-0

CAS: 262858-64-0 Cat. No.: D1023487 Peso molecular: 343.41 PubChem CID: 2146828

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=NC2=NC(=NN12)SCC(=O)NC3=CC=C(C=C3)OC)C
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
• InChIKey: UMRJQEGTTRHTAG-UHFFFAOYSA-N
• INCHI: 1S/C16H17N5O2S/c1-10-8-11(2)21-15(17-10)19-16(20-21)24-9-14(22)18-12-4-6-13(23-3)7-5-12/h4-8H,9H2,1-3H3,(H,18,22)
• Isómeros SMILES: CC1=CC(=NC2=NC(=NN12)SCC(=O)NC3=CC=C(C=C3)OC)C
• PubChem CID: 2146828
• Peso molecular: 343.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Anilides Methoxyanilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Alkylarylthioethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Methoxyaniline - Anilide - Phenoxy compound - Aryl thioether - Anisole - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Thioether - Sulfenyl compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 343.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 343.11 Da
• Monoisotopic Mass: 343.11 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 433.000
• 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