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Ethyl 5-Chloro-4H-1,2,4-triazole-3-carboxylate

Ethyl 5-Chloro-4H-1,2,4-triazole-3-carboxylate - CAS 774608-88-7

Catalog:	BB035952
Product Name:	Ethyl 5-Chloro-4H-1,2,4-triazole-3-carboxylate
CAS:	774608-88-7
Synonyms:	5-chloro-1H-1,2,4-triazole-3-carboxylic acid ethyl ester; ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate

Technical Data

Patents

Computed Properties

IUPAC Name:	ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
Description:	Ethyl 5-Chloro-4H-1,2,4-triazole-3-carboxylate (CAS# 774608-88-7) is a useful research chemical.
Molecular Weight:	175.57
Molecular Formula:	C5H6ClN3O2
Canonical SMILES:	CCOC(=O)C1=NNC(=N1)Cl
InChI:	InChI=1S/C5H6ClN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
InChI Key:	WBHBIABCHFSRAJ-UHFFFAOYSA-N
Boiling Point:	337 °C at 760 mmHg
Density:	1.456 g/cm³
MDL:	MFCD11040186
LogP:	0.63480

Publication Number	Title	Priority Date
CN-112079839-A	Lactam derivative, preparation method and medical application thereof	20190615
WO-2020239074-A1	Bicyclic compound as rip-1 kinase inhibitor and application thereof	20190531
WO-2016044446-A2	Sgc stimulators	20140917

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Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.0148541
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.0148541
Rotatable Bond Count:	3
Topological Polar Surface Area:	67.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5