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

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[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
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[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
[1823783-80-7]
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]
Ethyl 4-(3-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