2-(1H-1,2,3-Triazol-1-yl)acetic Acid - CAS 4314-22-1

Catalog:	BB025338
Product Name:	2-(1H-1,2,3-Triazol-1-yl)acetic Acid
CAS:	4314-22-1
Synonyms:	2-(1-triazolyl)acetic acid; 2-(triazol-1-yl)acetic acid

Technical Data

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Computed Properties

IUPAC Name:	2-(triazol-1-yl)acetic acid
Description:	2-(1H-1,2,3-Triazol-1-yl)acetic Acid (CAS# 4314-22-1) is a useful reagent in preparation of cyclic amine derivative as retinoid-related orphan receptor γ antagonist.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	C1=CN(N=N1)CC(=O)O
InChI:	InChI=1S/C4H5N3O2/c8-4(9)3-7-2-1-5-6-7/h1-2H,3H2,(H,8,9)
InChI Key:	YUHHBTFHHCASIC-UHFFFAOYSA-N
Boiling Point:	386.9 °C at 760 mmHg
Density:	2.14 g/cm³
MDL:	MFCD09029581
LogP:	-0.63730

Publication Number	Title	Priority Date
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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.038176411
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	2
Topological Polar Surface Area:	68 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6