5-(2-Furyl)-2,4-dihydro-[1,2,4]-triazole-3-thione - CAS 35771-65-4

Catalog:	BB022755
Product Name:	5-(2-Furyl)-2,4-dihydro-[1,2,4]-triazole-3-thione
CAS:	35771-65-4
Synonyms:	5-(furan-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione

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Computed Properties

IUPAC Name:	5-(furan-2-yl)-1,2-dihydro-1,2,4-triazole-3-thione
Description:	5-(2-Furyl)-2,4-dihydro-[1,2,4]-triazole-3-thione (CAS# 35771-65-4) is a useful research chemical.
Molecular Weight:	167.19
Molecular Formula:	C6H5N3OS
Canonical SMILES:	C1=COC(=C1)C2=NC(=S)NN2
InChI:	InChI=1S/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)
InChI Key:	PQFBWTHPDGFZBD-UHFFFAOYSA-N
Boiling Point:	242.1 °C at 760 mmHg
Density:	1.65 g/cm³
MDL:	MFCD00489781
LogP:	1.35340

Publication Number	Title	Priority Date
CN-110840897-A	Metal Î² -lactamase inhibitor	20191128
CZ-2014891-A3	Dinitrophenyl oxadiazole or triazole, its use and the pharmaceutical composition containing it	20141211
EP-3094619-A1	Heteroaryl disulfide compounds as allosteric effectors for increasing the oxygen-binding affinity of hemoglobin	20140113
EP-3094619-B1	Heteroaryl disulfide compounds as allosteric effectors for increasing the oxygen-binding affinity of hemoglobin	20140113
EP-3626707-A1	Heteroaryl disulfide compounds as allosteric effectors for increasing the oxygen-binding affinity of hemoglobin	20140113

PMID	Publication Date	Title	Journal
28083914	20170801	Synthesis and biological evaluation of 1,2,4-triazole-3-thione and 1,3,4-oxadiazole-2-thione as antimycobacterial agents	Chemical biology & drug design
18007318	20050227	5-Furan-2yl[1,3,4]oxadiazole-2-thiol, 5-furan-2yl-4H [1,2,4] triazole-3-thiol and their thiol-thione tautomerism	Molecules (Basel, Switzerland)

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Related Functional Groups

Triazole/Tetrazole

[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate
[483993-77-7]
N-(2-Ethoxyphenyl)-3-(2-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.01533297
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	167.01533297
Rotatable Bond Count:	1
Topological Polar Surface Area:	81.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9