3-(3-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid - CAS 1780819-47-7

Catalog:	BB050783
Product Name:	3-(3-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CAS:	1780819-47-7
Synonyms:	1H-1,2,4-Triazole-1-propanoic acid, 3-bromo-; 3-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid

Technical Data

Computed Properties

IUPAC Name:	3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid
Molecular Weight:	220.02
Molecular Formula:	C5H6BrN3O2
Canonical SMILES:	C1=NC(=NN1CCC(=O)O)Br
InChI:	InChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChI Key:	TXEJOIFLPSSUNA-UHFFFAOYSA-N
Boiling Point:	436.3±47.0°C (Predicted)
Purity:	≥95%
Density:	1.96±0.1 g/cm3 (Predicted)

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride

Triazole/Tetrazole

[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate

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:	68
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5