4-(5-methyl-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)benzonitrile

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/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)n1nc(cc1C)n1nnc(c1)c1ccccc1, 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-38299

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 163.1 - 174.1 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)

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

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

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

本数据集对应一个与分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C19H14N6/c1-14-11-19(22-25(14)17-9-7-15(12-20)8-10-17)24-13-18(21-23-24)16-5-3-2-4-6-16/h2-11,13H,1H3，以及规范SMILES描述符[cheminf_000007]：N#Cc1ccc(cc1)n1nc(cc1C)n1nnc(c1)c1ccccc1，另外其IUPAC名称[CHEMINF_000107]为：。

该物理化学实体[CHEBI_24431]包含组分溶剂[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007]表征：

该物理化学实体[CHEBI_24431]在研究数据存储库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中的注册样本编号为：CRS-38299。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：163.1 ~ 174.1 ℃
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下检测分析[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000596 | 无畸变极化转移增强技术（DEPT）
CHMO:0000596 | 无畸变极化转移增强技术（DEPT）
CHMO:0000599 | 相关光谱法（COSY）
CHMO:0000604 | 异核单量子相干谱（HSQC）
CHMO:0000601 | 异核多键相干谱（HMBC）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）

该物理化学实体[CHEBI_24431]已被提交至卡尔斯鲁厄理工学院（KIT）分子档案库，其样本编号为：

所用本体包括：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（关于化学实体的信息实体）
CHMO：化学方法本体
OBI：生物调查本体