4-Bromo-5-phenyl-1H-1,2,3-triazole - CAS 21505-14-6

Catalog:	BB016925
Product Name:	4-Bromo-5-phenyl-1H-1,2,3-triazole
CAS:	21505-14-6
Synonyms:	4-bromo-5-phenyl-2H-triazole

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Computed Properties

IUPAC Name:	4-bromo-5-phenyl-2H-triazole
Description:	4-Bromo-5-phenyl-1H-1,2,3-triazole (CAS# 21505-14-6 ) is a useful research chemical.
Molecular Weight:	224.06
Molecular Formula:	C8H6BrN3
Canonical SMILES:	C1=CC=C(C=C1)C2=NNN=C2Br
InChI:	InChI=1S/C8H6BrN3/c9-8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
InChI Key:	JHODODBNOMARQV-UHFFFAOYSA-N
MDL:	MFCD12028718
LogP:	2.23420

Publication Number	Title	Priority Date
WO-2021038426-A1	Substituted 1,3-phenyl heteroaryl derivatives and their use in the treatment of disease	20190828
CN-106478623-A	A kind of synthetic method of triazole isoquinilone derivatives	20160914
CN-106478623-B	A kind of synthetic method of triazole isoquinilone derivatives	20160914
CN-106117154-A	A kind of adjacent aryloxy group 1,4 diaryl 1,2,3 triazole derivatives and its preparation method and application	20160630
CN-104945339-A	Preparation method for 1,4-disubstituted-1,2,3-triazole derivatives	20150611

PMID	Publication Date	Title	Journal
21925773	20111101	Structure-activity relationship and enzyme kinetic studies on 4-aryl-1H-1,2,3-triazoles as indoleamine 2,3-dioxygenase (IDO) inhibitors	European journal of medicinal chemistry

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Triazole/Tetrazole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.97451
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.97451
Rotatable Bond Count:	1
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3