4-Methyl-4,5-dihydro-1H-1,2,4-triazol-5-one - CAS 4114-43-6

Catalog:	BB059235
Product Name:	4-Methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CAS:	4114-43-6
Synonyms:	2,4-Dihydro-4-methyl-3H-1,2,4-triazol-3-one; 4-Methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Technical Data

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Patents

Computed Properties

IUPAC Name:	4-methyl-1H-1,2,4-triazol-5-one
Description:	4-Methyl-4,5-dihydro-1H-1,2,4-triazol-5-one is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	99.09
Molecular Formula:	C3H5N3O
Canonical SMILES:	CN1C=NNC1=O
InChI:	InChI=1S/C3H5N3O/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
InChI Key:	LCIMTQHLKRQXAS-UHFFFAOYSA-N
References:	Bojarska-Olejnik, E., et al. Bull. Pol. Acad. Sci. Chem., 34, 295 (1986); Bojarska-Olejnik, E., et al. Magn. Reson. Chem., 24, 911 (1986).

Publication Number	Title	Priority Date
WO-2021178271-A1	1,2,4-triazolinoe cb1 inhibitors	20200302
CA-3140972-A1	Combinations comprising benzodioxol as glp-1r agonists for use in the treatment of nash/nafld and related diseases	20190520
CN-113453680-A	Dihydroorotate dehydrogenase inhibitors	20190207
US-2021171475-A1	Compounds	20180831
CN-110023302-A	2,4,5- trisubstituted 1,2,4-triazoles ketone as DHODH inhibitor	20161027
KR-20190084954-A	2,4,5-trisubstituted 1,2,4-triazolones useful as inhibitors of DHODH	20161027
CA-3013080-A1	Nrf2 activating compounds and uses thereof	20160203
US-10556881-B2	Nrf2 activating compounds and uses thereof	20160203
US-2017217922-A1	Nrf2 Activating Compounds and Uses Thereof	20160203
US-2018258063-A1	Nrf2 Activating Compounds and Uses Thereof	20160203

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.043261792
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	99.043261792
Rotatable Bond Count:	0
Topological Polar Surface Area:	44.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6