Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate - CAS 1823402-86-3

Catalog:	BB050629
Product Name:	Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
CAS:	1823402-86-3
Synonyms:	2-(3-Bromo-[1,2,4]triazol-1-yl)-propionic acid ethyl ester; 1H-1,2,4-Triazole-1-acetic acid, 3-bromo-α-methyl-, ethyl ester

Technical Data

Computed Properties

IUPAC Name:	ethyl 2-(3-bromo-1,2,4-triazol-1-yl)propanoate
Molecular Weight:	248.08
Molecular Formula:	C7H10BrN3O2
Canonical SMILES:	CCOC(=O)C(C)N1C=NC(=N1)Br
InChI:	InChI=1S/C7H10BrN3O2/c1-3-13-6(12)5(2)11-4-9-7(8)10-11/h4-5H,3H2,1-2H3
InChI Key:	UIBVRFVRPRAIPN-UHFFFAOYSA-N
Boiling Point:	342.2±44.0°C (Predicted)
Purity:	≥95%
Density:	1.63±0.1 g/cm3 (Predicted)

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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
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine
[856848-33-4]
2-Amino-4,5-dibromopyridine

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[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

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	246.99564
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	246.99564
Rotatable Bond Count:	4
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8