1-(1-(4-bromobenzyl)-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole

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/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1ccn(n1)Cc1ccc(cc1)Br, 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-19784

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 138.0 - 141.0 (°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