2-Amino-5-(4-pyridinyl)-1,3,4-thiadiazole - CAS 2002-04-2

Catalog:	BB015454
Product Name:	2-Amino-5-(4-pyridinyl)-1,3,4-thiadiazole
CAS:	2002-04-2
Synonyms:	5-pyridin-4-yl-1,3,4-thiadiazol-2-amine

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	5-pyridin-4-yl-1,3,4-thiadiazol-2-amine
Description:	2-Amino-5-(4-pyridinyl)-1,3,4-thiadiazole (CAS# 2002-04-2) is a useful research chemical compound.
Molecular Weight:	178.21
Molecular Formula:	C7H6N4S
Canonical SMILES:	C1=CN=CC=C1C2=NN=C(S2)N
InChI:	InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-1-3-9-4-2-5/h1-4H,(H2,8,11)
InChI Key:	KTWDTPBHCWJWGJ-UHFFFAOYSA-N
Boiling Point:	409.1 °C at 760 mmHg
Density:	1.412 g/cm³
Appearance:	White to tan powder, crystals or crystalline powder and/or chunks
MDL:	MFCD00473692
LogP:	1.76350

Publication Number	Title	Priority Date
CN-110724115-A	Method for preparing 2-amino-5-substituted-1, 3, 4-thiadiazole	20191024
CN-110724115-B	Method for preparing 2-amino-5-substituted-1, 3, 4-thiadiazole	20191024
WO-2021064073-A1	Herbicidal compounds	20191003
CN-112279845-A	Aryl or heteroaryl substituted thiadiazole compounds and antibacterial application thereof	20190724
TW-202043340-A	Coatings for waterproofing electronic components	20190322

PMID	Publication Date	Title	Journal
21126022	20110113	Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase	Journal of medicinal chemistry
21583285	20090529	5-(3-Pyrid-yl)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online
21583913	20090425	5-(4-Pyrid-yl)-1,3,4-thia-diazol-2-amine	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Oxadiazole/Thiadiazole

[1170088-37-5]
Ethyl 3-(2-(1H-pyrazol-1-yl)propyl)-1,2,4-oxadiazole-5-carboxylate
[1171327-12-0]
Ethyl 3-(2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethyl)-1,2,4-oxadiazole-5-carboxylate
[73185-75-8]
Ethyl 3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxylate
[163719-81-1]
Ethyl 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylate
[1018125-29-5]
Ethyl 3-cyclopropyl-1,2,4-oxadiazole-5-carboxylate
[37760-54-6]
Ethyl 3-phenyl-1,2,4-oxadiazole-5-carboxylate

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:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.03131738
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.03131738
Rotatable Bond Count:	1
Topological Polar Surface Area:	92.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6