Methyl-3-(1H-1,2,4-triazole-1-yl)-propionate - CAS 106535-19-7

Catalog:	BB053417
Product Name:	Methyl-3-(1H-1,2,4-triazole-1-yl)-propionate
CAS:	106535-19-7
Synonyms:	1H-1,2,4-Triazole-1-propanoic acid, methyl ester; 3-[1,2,4]Triazol-1-yl-propionic acid methyl ester

Technical Data

Computed Properties

Related CAS:	1245568-76-6 (monohydrochloride)
IUPAC Name:	methyl 3-(1,2,4-triazol-1-yl)propanoate
Molecular Weight:	155.15
Molecular Formula:	C6H9N3O2
Canonical SMILES:	COC(=O)CCN1C=NC=N1
InChI:	InChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChI Key:	PVTDBXDIDCTVFV-UHFFFAOYSA-N
Boiling Point:	290.1±42.0°C at 760 mmHg
Purity:	95%
Density:	1.25±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Triazole/Tetrazole

[1005680-56-7]
Ethyl ({4-ethyl-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-YL]-4H-1,2,4-triazol-3-YL}thio)acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[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
[1823402-73-8]
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[4928-88-5]
Methyl-1H-1,2,4-triazole-3-carboxylate

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.069476538
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	155.069476538
Rotatable Bond Count:	4
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2