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

Name: 3-(3-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

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

[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride

Halides

[1106917-71-8]C8H10ClF2NO
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1448610-48-7]C11H13BrO
1-(4-Bromo-3-methylphenyl)cyclobutanol
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[2367-82-0]C6H2F4
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]C11H11ClF3N3
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride

Triazole/Tetrazole

[1855888-97-9]C12H18Cl2N4
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[6926-51-8]C8H8N4O
5-(4-Methoxyphenyl)-2H-tetrazole
[828291-81-2]C17H16BrN3OS
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[1243250-13-6]C6H8BrN3O2
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823783-63-6]C6H8ClN3O2
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]C8H12BrN3O2
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate

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