(5-Amino-1H-1,2,4-triazol-3-yl)acetic acid - CAS 143832-52-4

Catalog:	BB009675
Product Name:	(5-Amino-1H-1,2,4-triazol-3-yl)acetic acid
CAS:	143832-52-4
Synonyms:	2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid

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Computed Properties

IUPAC Name:	2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid
Description:	5-Amino-(1H)-1,2,4-triazole-3-acetic Acid, can be used for the synthesis of different acylated 1,2,4-triazole-3-acetates with potential anti-inflammatory activity.
Molecular Weight:	142.12
Molecular Formula:	C4H6N4O2
Canonical SMILES:	C(C1=NC(=NN1)N)C(=O)O
InChI:	InChI=1S/C4H6N4O2/c5-4-6-2(7-8-4)1-3(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
InChI Key:	ONMNOXQLJYNSKN-UHFFFAOYSA-N
Boiling Point:	546.9 °C at 760 mmHg
Purity:	95 %
Density:	1.693 g/cm³
MDL:	MFCD01100279
LogP:	-0.40480

Publication Number	Title	Priority Date
CN-110679602-A	Application of alkaloid esramycin and derivatives thereof in resisting plant viruses	20191101
CN-110679602-B	Application of alkaloid esramycin and derivatives thereof in resisting plant viruses	20191101
US-10399996-B2	Beta-lactamase inhibitors	20150911
US-2017073360-A1	Beta-lactamase inhibitors	20150911
US-2020055877-A1	Beta-lactamase inhibitors	20150911

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Related Functional Groups

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Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate

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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:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.04907545
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	142.04907545
Rotatable Bond Count:	2
Topological Polar Surface Area:	105 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9