5-benzyltetrazolo[1,5-a]quinoxalin-4(5H)-one

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/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2, and canonical SMILES descriptor[cheminf_000007]: O=c1n(Cc2ccccc2)c2ccccc2n2c1nnn2, 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-32501

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

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

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

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

本项数据描述的是一种与分子[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/C15H11N5O/c21-15-14-16-17-18-20(14)13-9-5-4-8-12(13)19(15)10-11-6-2-1-3-7-11/h1-9H,10H2；标准SMILES描述符[cheminf_000007]：O=c1n(Cc2ccccc2)c2ccccc2n2c1nnn2；以及IUPAC命名[cheminf_000107]：（无内容）。
该物理化学实体[CHEBI_24431]包含一种溶剂组分[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：
该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-32501
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]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：
该物理化学实体[CHEBI_24431]还可通过以下检测方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱（1H NMR）
CHMO:0000595 | 碳核磁共振波谱（13C NMR）
CHMO:0001146 | 氢-碳异核单量子相干谱（1H-13C HSQC）
CHMO:0001150 | 氢-氢相关谱（1H-1H COSY）
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]已被存入卡尔斯鲁厄理工学院（KIT）的分子档案库，对应的样本编号为：
所用本体：
CHEBI：生物兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）