Ethyl 2-(1,2,4-Triazol-5-yl)acetate - CAS 23159-61-7

Catalog:	BB017960
Product Name:	Ethyl 2-(1,2,4-Triazol-5-yl)acetate
CAS:	23159-61-7
Synonyms:	2-(1H-1,2,4-triazol-5-yl)acetic acid ethyl ester; ethyl 2-(1H-1,2,4-triazol-5-yl)acetate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
Description:	Ethyl 2-(1,2,4-Triazol-5-yl)acetate (CAS# 23159-61-7) is a useful research chemical.
Molecular Weight:	155.15
Molecular Formula:	C6H9N3O2
Canonical SMILES:	CCOC(=O)CC1=NC=NN1
InChI:	InChI=1S/C6H9N3O2/c1-2-11-6(10)3-5-7-4-8-9-5/h4H,2-3H2,1H3,(H,7,8,9)
InChI Key:	QWKGDUKXNRZJDH-UHFFFAOYSA-N
Boiling Point:	315.4 °C at 760 mmHg
Density:	1.256 g/cm³
LogP:	-0.08970

Publication Number	Title	Priority Date
WO-2020257429-A1	Ectonucleotidase inhibitors and methods of use thereof	20190620
EP-2643000-A2	Therapeutic piperazines	20100922
WO-2012040258-A2	Therapeutic piperazines	20100922
JP-2010120929-A	Medicine containing tricyclic aryl compound	20081022
JP-2008291018-A	Medicine containing tricyclic compound	20070425

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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:	67.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2