2-(5-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid - CAS 1798731-93-7

Catalog:	BB050625
Product Name:	2-(5-Bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CAS:	1798731-93-7
Synonyms:	1H-1,2,4-Triazole-1-acetic acid, 5-bromo-α-methyl-; 2-(5-Bromo-[1,2,4]triazol-1-yl)-propionic acid

Technical Data

Computed Properties

IUPAC Name:	2-(5-bromo-1,2,4-triazol-1-yl)propanoic acid
Molecular Weight:	220.02
Molecular Formula:	C5H6BrN3O2
Canonical SMILES:	CC(C(=O)O)N1C(=NC=N1)Br
InChI:	InChI=1S/C5H6BrN3O2/c1-3(4(10)11)9-5(6)7-2-8-9/h2-3H,1H3,(H,10,11)
InChI Key:	SQZWPZSDVLABIO-UHFFFAOYSA-N
Boiling Point:	415.7±47.0°C at 760 mmHg
Purity:	≥95%
Density:	2.0±0.1 g/cm3

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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
[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[55441-25-3]
1-(2-Cyanophenyl)urea

Halides

[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
[199114-62-0]
2-(Chloromethyl)-3-methylquinazolin-4(3H)-one
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine
[35989-28-7]
2,5-Dichloro-4-fluorobenzoic acid
[2114-39-8]
2-Bromo-1-phenylpropane

Triazole/Tetrazole

[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823842-92-7]
Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[146-68-9]
Iodonitrotetrazolium chloride

Complexity:	166
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:	2
Topological Polar Surface Area:	68
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1