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

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

Halides

[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
[111-85-3]
1-Chlorooctane
[199114-62-0]
2-(Chloromethyl)-3-methylquinazolin-4(3H)-one
[856848-33-4]
2-Amino-4,5-dibromopyridine
[393841-81-1]
2'-Bromo-2,7-DI-tert-butyl-9,9'-spirobi[fluorene]

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823842-92-7]
Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate

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