4,5-Dibromo-1,2,3-triazole - CAS 15294-81-2

Catalog:	BB010831
Product Name:	4,5-Dibromo-1,2,3-triazole
CAS:	15294-81-2
Synonyms:	4,5-dibromo-2H-triazole; 4,5-dibromo-2H-triazole

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Computed Properties

IUPAC Name:	4,5-dibromo-2H-triazole
Description:	4,5-Dibromo-1,2,3-triazole (CAS# 15294-81-2) is an intermediate used in preparation of isoxazole derivative herbicides.
Molecular Weight:	226.86
Molecular Formula:	C2HBr2N3
Canonical SMILES:	C1(=NNN=C1Br)Br
InChI:	InChI=1S/C2HBr2N3/c3-1-2(4)6-7-5-1/h(H,5,6,7)
InChI Key:	GUQUYKTWVBJKFL-UHFFFAOYSA-N
Boiling Point:	347.5 °C at 760 mmHg
Density:	2.62 g/cm³
MDL:	MFCD08062401
LogP:	1.32970

Publication Number	Title	Priority Date
WO-2021197276-A1	Amide compounds and uses thereof	20200330
US-2021171500-A1	Triazole carbamate pyridyl sulfonamides as lpa receptor antagonists and uses thereof	20191115
WO-2021097039-A1	Triazole carbamate pyridyl sulfonamides as lpa receptor antagonists and uses thereof	20191115
US-2021115053-A1	Bicyclic heterocycles as fgfr inhibitors	20191016
WO-2021076728-A1	Bicyclic heterocycles as fgfr inhibitors	20191016

PMID	Publication Date	Title	Journal
19813750	20091105	Highly regioselective N-2 arylation of 4,5-dibromo-1,2,3-triazole: efficient synthesis of 2-aryltriazoles	Organic letters

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Related Functional Groups

Triazole/Tetrazole

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	60
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.85167
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	224.85372
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6