chempirical

Methyl 1H-1,2,4-triazole-5-carboxylate

C4H5N3O2CAS 4928-88-5127.10 g/mol

Open in Covalent MOL file
OONNHN
Ester

Properties

Molecular formula
C4H5N3O2
Molar mass
127.10 g/mol
Exact mass
127.0382 Da
Melting point
198 °C (decomposes)
logP
-0.41Crippen estimate
Polar surface area
67.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
4928-88-5
SMILES
COC(=O)c1nc[nH]n1
InChIKey
QMPFMODFBNEYJH-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)

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Names and synonyms

7 names
  • 1H-1,2,4-Triazole-5-carboxylic acid, methyl ester
  • s-Triazole-3-carboxylic acid, methyl ester
  • 1H-1,2,4-Triazole-3-carboxylic acid, methyl ester
  • Methyl 1,2,4-triazole-3-carboxylate
  • 3-Methoxycarbonyl-1,2,4-triazole
  • Methyl 1H-1,2,4-triazole-3-carboxylate
  • Methyl 1-[1,2,4]triazole-3-carboxylate

Work with Methyl 1H-1,2,4-triazole-5-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

Methyl 2-pyrimidinecarboxylate34253-03-753 % similar 1,2,4-Triazole-3-carboxylic acid hydrazide21732-98-949 % similar 1,2,4-Triazole-3-carboxylic acid4928-87-448 % similar 4,5-Dimethyl 1H-imidazole-4,5-dicarboxylate3304-70-947 % similar Dimethyl terephthalate120-61-642 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-442 % similar Tetramethyl pyromellitate635-10-942 % similar Methyl picolinate2459-07-641 % 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-Methyl-4-nitroimidazole3034-41-1 1-Methyl-4-nitro-1H-pyrazole3994-50-1 3-Amino-1H-pyrazole-4-carboxylic acid41680-34-6 3-Methyl-4-nitro-1H-pyrazole5334-39-4 2-Amino-6-hydroxy-4(3H)-pyrimidinone56-09-7 5-Hydroxy-1H-imidazole-4-carboxamide56973-26-3

Elsewhere

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