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Methyl 2-Methyl-1,2,3-triazole-4-carboxylate

Methyl 2-Methyl-1,2,3-triazole-4-carboxylate - CAS 105020-39-1

Catalog:	BB001541
Product Name:	Methyl 2-Methyl-1,2,3-triazole-4-carboxylate
CAS:	105020-39-1
Synonyms:	2-methyl-4-triazolecarboxylic acid methyl ester; methyl 2-methyltriazole-4-carboxylate

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Computed Properties

IUPAC Name:	methyl 2-methyltriazole-4-carboxylate
Description:	Methyl 2-Methyl-1,2,3-triazole-4-carboxylate (CAS# 105020-39-1) is a useful research chemical.
Molecular Weight:	141.13
Molecular Formula:	C5H7N3O2
Canonical SMILES:	CN1N=CC(=N1)C(=O)OC
InChI:	InChI=1S/C5H7N3O2/c1-8-6-3-4(7-8)5(9)10-2/h3H,1-2H3
InChI Key:	DHEGGJDFEGULIC-UHFFFAOYSA-N
MDL:	MFCD16495898
LogP:	-0.39830

Publication Number	Title	Priority Date
WO-2021185256-A1	Substituted pyrimidine or pyridine amine derivative, composition thereof, and medical use thereof	20200316
CA-3046588-A1	Pyrazolo[3,4-b]pyridines and imidazo[1,5-b]pyridazines as pde1 inhibitors	20161222
JP-2020502230-A	Pyrazolo [3,4-b] pyridine and imidazo [1,5-b] pyridazine as PDE1 inhibitors	20161222
KR-20190095301-A	Pyrazolo [3,4-b] pyridine and imidazo [1,5-b] pyridazine as PDE1 inhibitors	20161222
US-10351561-B2	Pyrazolo[3,4-b]pyridines and imidazo[1,5-b]pyridazines as PDE1 inhibitors	20161222

PMID	Publication Date	Title	Journal
21583463	20090704	Methyl 2-methyl-2H-1,2,3-triazole-4-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.053826475
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.053826475
Rotatable Bond Count:	2
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4