5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol - CAS 3690-46-8

Catalog:	BB023126
Product Name:	5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol
CAS:	3690-46-8
Synonyms:	5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-pyridin-3-yl-3H-1,3,4-oxadiazole-2-thione
Description:	5-(3-Pyridyl)-1,3,4-oxadiazole-2-thiol (CAS# 3690-46-8) is a useful research chemical.
Molecular Weight:	179.20
Molecular Formula:	C7H5N3OS
Canonical SMILES:	C1=CC(=CN=C1)C2=NNC(=S)O2
InChI:	InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-2-1-3-8-4-5/h1-4H,(H,10,12)
InChI Key:	QBLWWQDTKCIRSW-UHFFFAOYSA-N
Boiling Point:	274.9 °C at 760 mmHg
Purity:	98 %
Density:	1.52 g/cm³
MDL:	MFCD00139080
LogP:	1.42030

Publication Number	Title	Priority Date
CN-113461630-A	Nootkatone thioether derivative containing 1,3, 4-oxadiazole ring, and preparation method and application thereof	20210610
CN-112592339-A	1,3, 4-oxadiazole-2 (3H) -thione-norfloxacin heterozygote and preparation method and application thereof	20201222
US-2019217310-A1	Method of using flotation collector containing azolethione structure	20160923
WO-2018053948-A1	Application of flotation collector containing azole-thione structure	20160923
US-10737280-B2	Method of using flotation collector containing azolethione structure	20160923

PMID	Publication Date	Title	Journal
22199545	20111201	Tetra-aqua-bis-(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfan-yl}acetato)-cobalt(II) monohydrate	Acta crystallographica. Section E, Structure reports online
22058719	20111001	Tetra-aqua-bis-(2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfan-yl}acetato)-iron(II)	Acta crystallographica. Section E, Structure reports online
20817328	20101101	Design, synthesis and biological evaluation of 1,3,4-oxadiazole derivatives	European journal of medicinal chemistry
11570218	20010701	Studies on the synthesis and biological activity of 3-arylaminomethyl-5-(3-pyridyl)-1,3,4-oxadiazole-2-thione derivatives	Bollettino chimico farmaceutico

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Related Functional Groups

Oxadiazole/Thiadiazole

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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, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.01533297
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	179.01533297
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1