5-benzyl-4-(trifluoromethyl)-4,5-dihydrotetrazolo[1,5-a]quinoxaline

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/C16H12F3N5/c17-16(18,19)14-15-20-21-22-24(15)13-9-5-4-8-12(13)23(14)10-11-6-2-1-3-7-11/h1-9,14H,10H2, and canonical SMILES descriptor[cheminf_000007]: FC(C1N(Cc2ccccc2)c2ccccc2-n2c1nnn2)(F)F, 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-7827

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

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

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

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

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

本条目为与某分子[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C16H12F3N5/c17-16(18,19)14-15-20-21-22-24(15)13-9-5-4-8-12(13)23(14)10-11-6-2-1-3-7-11/h1-9,14H,10H2；规范SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：FC(C1N(Cc2ccccc2)c2ccccc2-n2c1nnn2)(F)F；以及IUPAC名称（IUPAC name）[cheminf_000107]：无明确内容。
该物理化学实体[CHEBI_24431]含有组分溶剂（component solvent）[CHEBI_46787]，该组分溶剂可通过规范SMILES描述符[cheminf_000007]进行描述：
该物理化学实体[CHEBI_24431]已在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI标识：https://doi.org/10.25504/FAIRsharing.iagXcR）中完成注册，对应的样本标识符（Sample ID）为：CRS-7827
该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行表征：
熔点描述符（Melting point descriptor）[CHEMINF_000256]：
沸点描述符（Boiling point descriptor）[CHEMINF_000257]：
折射率描述符（Refractive index descriptor）[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000597 | 19F核磁共振波谱法（19F nuclear magnetic resonance spectroscopy，19F NMR）
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy，1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy，13C NMR）
CHMO:0000470 | 质谱法（mass spectrometry，MS）
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy，IR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H--13C heteronuclear single quantum coherence，1H-13C HSQC）
该物理化学实体[CHEBI_24431]已提交至卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology，KIT）分子档案库，对应的样本标识符为：
所用本体：
CHEBI - 生物信息学化学实体（Chemical Entities of Biological Interest）
CHEMINF - 化学信息本体（chemical information ontology，即面向化学实体的信息实体本体）
CHMO - 化学方法本体（Chemical Methods Ontology）
OBI - 生物调查本体（Ontology for Biomedical Investigations）