5-Amino-3-(2-thienyl)-1H-1,2,4-triazole - CAS 4922-99-0

Catalog:	BB026664
Product Name:	5-Amino-3-(2-thienyl)-1H-1,2,4-triazole
CAS:	4922-99-0
Synonyms:	5-thiophen-2-yl-1H-1,2,4-triazol-3-amine; 5-thiophen-2-yl-1H-1,2,4-triazol-3-amine

Technical Data

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Computed Properties

IUPAC Name:	5-thiophen-2-yl-1H-1,2,4-triazol-3-amine
Description:	5-Amino-3-(2-thienyl)-1H-1,2,4-triazole (CAS# 4922-99-0) is a useful research chemical.
Molecular Weight:	166.20
Molecular Formula:	C6H6N4S
Canonical SMILES:	C1=CSC(=C1)C2=NC(=NN2)N
InChI:	InChI=1S/C6H6N4S/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
InChI Key:	XMLRXJVRTGHHIJ-UHFFFAOYSA-N
MDL:	MFCD09832477
LogP:	1.69660

Publication Number	Title	Priority Date
US-2021047316-A1	Benzamide antibacterial agents	20180412
JP-2021521175-A	Benzamide antibacterial agent	20180412
US-2017326125-A1	Multisubstituted aromatic compounds as inhibitors of thrombin	20160516
JP-2018514544-A	RSV antiviral pyrazolo and triazolopyrimidine compounds	20150428
JP-6698693-B2	RSV antiviral pyrazolo and triazolopyrimidine compounds	20150428

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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:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.03131738
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.03131738
Rotatable Bond Count:	1
Topological Polar Surface Area:	95.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1