4-Amino-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carbothioamide - ≥97% , CAS No.1374509-52-0

CAS: 1374509-52-0 Cat. No.: A957238 Molecular Weight: 270.320

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C3N=NC(=C(N3N=C2)N)C(=S)N
• IUPAC Name: 4-amino-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carbothioamide
• InChIKey: VYLWGFMJXQSBEB-UHFFFAOYSA-N
• INCHI: 1S/C12H10N6S/c13-10-9(11(14)19)16-17-12-8(6-15-18(10)12)7-4-2-1-3-5-7/h1-6H,13H2,(H2,14,19)
• Molecular Weight: 270.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolotriazines Benzene and substituted derivatives 1,2,4-triazines Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolotriazine - Monocyclic benzene moiety - 1,2,4-triazine - Benzenoid - Triazine - Heteroaromatic compound - Thioamide - Azacycle - Thiocarboxylic acid amide - Amine - Thiocarbonyl group - Primary amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 270.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 270.069 Da
• Monoisotopic Mass: 270.069 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 345.000
• 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