1-(4-methylbenzyl)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carbonitrile

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C20H16N6/c1-15-7-9-16(10-8-15)12-25-13-18(11-21)20(23-25)26-14-19(22-24-26)17-5-3-2-4-6-17/h2-10,13-14H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccccc1)Cc1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: .

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

  The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18698

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 191.9 - 208.5 (°C)
  Boiling point descriptor[CHEMINF_000257]: 
  Refractive index descriptor[CHEMINF_000253]:

  The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

    CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

    CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

    CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

    CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

    CHMO:0000470 | mass spectrometry (MS)

    CHMO:0000630 | infrared absorption spectroscopy (IR)

  The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

  Used ontologies:
  CHEBI - Chemical Entities of Biological Interest
  CHEMINF - chemical information ontology (information entities about chemical entities)
  CHMO - Chemical Methods Ontology
  OBI - Ontology for Biomedical Investigations