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 ℃ 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

[1427004-19-0]
DBCO-PEG4-NHS ester
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

Triazole/Tetrazole

[1005651-99-9]
5-[(5-Methyl-1H-pyrazol-1-yl)methyl]-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823421-51-7]
Ethyl 2-(5-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823402-90-9]
Ethyl 4-(5-bromo-1H-1,2,4-triazol-1-yl)butanoate
[146-68-9]
Iodonitrotetrazolium chloride

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