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

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

Halides

[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[2367-82-0]
1,2,3,5-Tetrafluorobenzene

Triazole/Tetrazole

[1855888-97-9]
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823842-92-7]
Ethyl 4-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[106535-16-4]
Methyl-2-(1H-1,2,4-triazole-1-yl) acetate
[1798723-20-2]
2-(5-Bromo-1H-1,2,4-triazol-1-yl)butanoic acid

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