1H-1,2,3-Triazole - CAS 288-36-8

Catalog:	BB019982
Product Name:	1H-1,2,3-Triazole
CAS:	288-36-8
Synonyms:	2H-triazole

Technical Data

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Computed Properties

IUPAC Name:	2H-triazole
Description:	A potent IDO inhibitor.
Molecular Weight:	69.07
Molecular Formula:	C2H3N3
Canonical SMILES:	C1=NNN=C1
InChI:	InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
InChI Key:	QWENRTYMTSOGBR-UHFFFAOYSA-N
Boiling Point:	203 ℃ / 752 mmHg (lit.)
Melting Point:	23-25 ℃ (lit.)
Purity:	> 98 %
Density:	1.192 g/cm³
Solubility:	Soluble in water
Appearance:	Colorless to light yellow liquid
Storage:	Store in a cool, dry place. Store in a tightly closed container.
MDL:	MFCD00014490
LogP:	-0.19530
Quality Standard:	In-house

Publication Number	Title	Priority Date
US-2016237043-A1	Kdm1a inhibitors for the treatment of disease	20150212
US-2016122335-A1	AMIDE SUBSTITUTED THIAZOLES AS MODULATORS OF RORyt	20141030
US-2016075696-A1	Substituted 2-azabicycles and their use as orexin receptor modulators	20140911
US-2016049598-A1	Blue luminescent compounds	20140818
US-2016016903-A1	Substituted Azaspiro(4.5)Decane Derivatives	20140715

PMID	Publication Date	Title	Journal
33609687	20210515	TNFα enhances trovafloxacin-induced in vitro hepatotoxicity by inhibiting protective autophagy	Toxicology letters
33986405	20210513	Repurposing potential of posaconazole and grazoprevir as inhibitors of SARS-CoV-2 helicase	Scientific reports
33575850	20210401	More than additive effects on liver triglyceride accumulation by combinations of steatotic and non-steatotic pesticides in HepaRG cells	Archives of toxicology
33547286	20210205	Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation	Nature communications
33032228	20210201	Transcriptome analysis of fetal rat testis following intrauterine exposure to the azole fungicides triticonazole and flusilazole reveals subtle changes despite adverse endocrine effects	Chemosphere

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[817172-34-2]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	24.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	69.032697108
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	69.032697108
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3