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3-Methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one

3-Methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one - CAS 135302-13-5

Catalog:	BB008133
Product Name:	3-Methoxy-4-methyl-1H-1,2,4-triazol-5(4H)-one
CAS:	135302-13-5
Synonyms:	3-methoxy-4-methyl-1H-1,2,4-triazol-5-one; 3-methoxy-4-methyl-1H-1,2,4-triazol-5-one

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Computed Properties

IUPAC Name:	3-methoxy-4-methyl-1H-1,2,4-triazol-5-one
Description:	is used in process for the preparation of herbicide Thiencarbazone-Me in the presence of substituted Imidazole.
Molecular Weight:	129.12
Molecular Formula:	C4H7N3O2
Canonical SMILES:	CN1C(=O)NN=C1OC
InChI:	InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)
InChI Key:	AMHDHUVBOKXALL-UHFFFAOYSA-N
Density:	1.42 g/cm³
Storage:	Inert atmosphere, Room Temperature
LogP:	-0.88300

Publication Number	Title	Priority Date
CN-111410678-A	Steroid compound, use and preparation method thereof	20190108
KR-20210113209-A	Steroid compounds, uses and methods of preparation thereof	20190108
BR-112019017396-A2	PROCESS FOR THE PREPARATION OF METHYL-4 - [(4,5-DI-HYDRO-3-METOXI-4-METHYL-5-OXO-1H-1,2,4-TRIAZOL-1-IL) CARBONIL) SULFAMOIL] - 5-METHYLTHIOPHENE-3-CARBOXYLATE	20170223
JP-2020508322-A	4-[(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl) carbonyl) sulfamoyl] -5-methylthiophen-3-carboxylic acid How to prepare methyl	20170223
KR-20190121770-A	Methyl 4-[(4,5-dihydro-3-methoxy-4-methyl-5-oxo-1H-1,2,4-triazol-1-yl) carbonyl) sulfamoyl] -5-methyl Method for preparing thiophene-3-carboxylate	20170223

PMID	Publication Date	Title	Journal
22719678	20120601	3-Meth-oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement:	P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.053826475
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	129.053826475
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2