Ethyl 5-Bromo-1,2,4-triazole-3-carboxylate - CAS 774608-89-8

Catalog:	BB035953
Product Name:	Ethyl 5-Bromo-1,2,4-triazole-3-carboxylate
CAS:	774608-89-8
Synonyms:	5-bromo-1H-1,2,4-triazole-3-carboxylic acid ethyl ester; ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
Description:	Ethyl 5-Bromo-1,2,4-triazole-3-carboxylate (CAS# 774608-89-8) is a useful research chemical.
Molecular Weight:	220.02
Molecular Formula:	C5H6BrN3O2
Canonical SMILES:	CCOC(=O)C1=NNC(=N1)Br
InChI:	InChI=1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
InChI Key:	IKUFDPUSUXPOAC-UHFFFAOYSA-N
Boiling Point:	354 °C at 760 mmHg
Density:	1.763 g/cm³
MDL:	MFCD11040185
LogP:	0.74390

Publication Number	Title	Priority Date
WO-2021070132-A1	Bi-aryl dihydroorotate dehydrogenase inhibitors	20191010
WO-2021043966-A1	Nlrp3 inhibitors	20190906
CN-108570038-B	Dihydroquinoxaline bromodomain recognition protein inhibitor, preparation method and application thereof	20170308
CA-2613162-A1	Heterocyclic non-peptide gnrh antagonists	20050628
JP-2008543965-A	Heterocyclic non-peptide GNRH antagonist	20050628

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]
Undecanoyl chloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.96434
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.96434
Rotatable Bond Count:	3
Topological Polar Surface Area:	67.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6