4-(1H-1,2,4-Triazol-1-yl)butanoic acid - CAS 158147-52-5

Catalog:	BB053414
Product Name:	4-(1H-1,2,4-Triazol-1-yl)butanoic acid
CAS:	158147-52-5
Synonyms:	1,2,4-Triazole-butyric acid; 1H-1,2,4-Triazole-1-butanoic acid; 4-[1,2,4]Triazol-1-yl-butyric acid; 4-(1,2,4-triazolyl)butanoic acid; 4-(1H-1,2,4-Triazol-1-yl)butyric acid

Technical Data

Computed Properties

IUPAC Name:	4-(1,2,4-triazol-1-yl)butanoic acid
Molecular Weight:	155.15
Molecular Formula:	C6H9N3O2
Canonical SMILES:	C1=NN(C=N1)CCCC(=O)O
InChI:	InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChI Key:	CHXJINAQOAKBSQ-UHFFFAOYSA-N
Boiling Point:	391.5±44.0°C at 760 mmHg
Purity:	≥95%
Density:	1.34±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Triazole/Tetrazole

[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
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[138169-43-4]
MTS Reagent

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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	155.069476538
Rotatable Bond Count:	4
Topological Polar Surface Area:	68
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2