chempirical

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

C4H5N3O2CAS 4967-77-5127.10 g/mol

Open in Covalent MOL file
OONNHN
Ester

Properties

Molecular formula
C4H5N3O2
Molar mass
127.10 g/mol
Exact mass
127.0382 Da
logP
-0.41Crippen estimate
Polar surface area
67.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4967-77-5
SMILES
COC(=O)C1=NNN=C1
InChIKey
FZXQUCUWEZQIHL-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-9-4(8)3-2-5-7-6-3/h2H,1H3,(H,5,6,7)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Methyl 1H-1,2,3-triazole-4-carboxylate

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

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl 1H-pyrazole-3,5-dicarboxylate4077-76-351 % similar Methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate63001-30-949 % similar Methyl 1H-pyrazole-4-carboxylate51105-90-949 % similar Methyl 2-pyrazinecarboxylate6164-79-049 % similar Dimethyl 2,6-pyridinedicarboxylate5453-67-848 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-747 % similar 5-Aminopyrazine-2-carboxylic acid methyl ester13924-94-246 % similar Methyl 5-chloropyrazine-2-carboxylate33332-25-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Methyl-4-nitroimidazole14003-66-8 N-(Aminocarbonyl)-2-cyanoacetamide1448-98-2 1,2,4-Triazole-1-acetic acid28711-29-7 1-Methyl-4-nitroimidazole3034-41-1 1-Methyl-4-nitro-1H-pyrazole3994-50-1 3-Amino-1H-pyrazole-4-carboxylic acid41680-34-6 Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-5 3-Methyl-4-nitro-1H-pyrazole5334-39-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook