(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid - CAS 1449369-00-9

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

Catalog:	BB052499
Product Name:	(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid
CAS:	1449369-00-9
Synonyms:	2-(3-Bromo-1H-1,2,4-triazol-1-yl)acetic acid; (3-Bromo-1,2,4-triazol-1-yl)acetic acid

Technical Data

Computed Properties

IUPAC Name:	2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
Molecular Weight:	206.00
Molecular Formula:	C4H4BrN3O2
Canonical SMILES:	C1=NC(=NN1CC(=O)O)Br
InChI:	InChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10)
InChI Key:	TYKYXRSIWMDNCQ-UHFFFAOYSA-N
Boiling Point:	437.8±47.0 °C at 760 mmHg
Purity:	95%
Density:	2.2±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[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
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid

Halides

[134005-20-2]C4H6I2
(Z)-1,3-Diiodo-2-butene
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1431970-24-9]C8H14ClF2N3
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[1936054-65-7]C11H9Cl2N
2,4-Dichloro-3,6-dimethylquinoline

Oxygen Compounds

[1263034-11-2]C38H53N3O2
[(2-Azido-3-hexadecoxypropoxy)-diphenylmethyl]benzene
[1170836-25-5]C8H11N3O2
1-Cyclopentyl-5-nitro-1H-pyrazole
[35989-28-7]C7H3Cl2FO2
2,5-Dichloro-4-fluorobenzoic acid
[56517-33-0]C11H13BrO3
2-Bromo-4-isopropoxy-5-methoxybenzaldehyde
[37503-42-7]C10H14O3
2-Hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
[861434-97-1]C13H11ClN2O3
3-(2-Chloro-6-methylphenoxy)-5-nitroaniline

Triazole/Tetrazole

[1005651-99-9]C12H17N5OS
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[1855888-97-9]C12H18Cl2N4
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[1823402-59-0]C8H12BrN3O2
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-80-7]C8H12BrN3O2
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]C8H12ClN3O2
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[146-68-9]C19H13ClIN5O2
Iodonitrotetrazolium chloride

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.94869
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.94869
Rotatable Bond Count:	2
Topological Polar Surface Area:	68
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7