Methyl-1H-1,2,4-triazole-3-carboxylate - CAS 4928-88-5

Catalog:	BB026682
Product Name:	Methyl-1H-1,2,4-triazole-3-carboxylate
CAS:	4928-88-5
Synonyms:	methyl 1H-1,2,4-triazole-5-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 1H-1,2,4-triazole-5-carboxylate
Description:	Methyl 1,2,4-Triazole-3-carboxylate has been used as a reactant for the preparation of Ribavirin (1-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxamide, an antiviral agent.
Molecular Weight:	127.10
Molecular Formula:	C4H5N3O2
Canonical SMILES:	COC(=O)C1=NC=NN1
InChI:	InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
InChI Key:	QMPFMODFBNEYJH-UHFFFAOYSA-N
Boiling Point:	283.9 °C at 760 mmHg
Purity:	98 %
Density:	1.38 g/cm³
MDL:	MFCD00135989
LogP:	-0.40870

Publication Number	Title	Priority Date
CN-113321622-A	Preparation method of 1-methyl-1H-1, 2, 4-triazole-3-methyl formate	20210628
CN-113198019-A	Medicine formula for treating initial stage of new coronavirus pneumonia infection	20210506
CN-111808034-A	Method for synthesizing 1,2, 4-triazole-3-methyl carboxylate	20200728
CN-111647033-A	Method for preparing ribavirin by one-pot method	20200608
CN-111471027-A	Synthesis process of ribavirin intermediate and intermediate	20200521

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[1415314-22-5]
6-Chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridine
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823402-59-0]
Ethyl 2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.038176411
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.038176411
Rotatable Bond Count:	2
Topological Polar Surface Area:	67.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2