chempirical

Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate

C4H6N4O2CAS 3641-14-3142.12 g/mol

Open in Covalent MOL file
OONNHNHHN
Ester

Properties

Molecular formula
C4H6N4O2
Molar mass
142.12 g/mol
Exact mass
142.0491 Da
Melting point
220 °C (decomposes)
logP
-1.00Crippen estimate
Polar surface area
94.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
1

Identifiers

CAS number
3641-14-3
SMILES
COC(=O)c1n[nH]c(=N)[nH]1
InChIKey
OSZNPKRMPBUQLB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)

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Names and synonyms

6 names
  • 1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-, methyl ester
  • s-Triazole-3-carboxylic acid, 5-amino-, methyl ester
  • 3-Amino-5-(methoxycarbonyl)-1,2,4-triazole
  • NSC 139097
  • 5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
  • 3-Amino-1,2,4-triazole-5-carboxylic acid methyl ester

Work with Methyl 5-amino-1H-1,2,4-triazole-3-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

3-Amino-1,2,4-triazole-5-carboxylic acid3641-13-258 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-538 % similar Dimethyl 3,5-pyridinedicarboxylate4591-55-338 % similar Methyl 2-amino-5-bromothiazole-4-carboxylate850429-60-637 % similar Monomethyl terephthalate1679-64-736 % similar Dimethyl terephthalate120-61-635 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-435 % similar Tetramethyl pyromellitate635-10-935 % similar

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

Same formula

5,6-Diaminouracil3240-72-0 2,5-Diamino-4,6-dihydroxypyrimidine40769-69-5 Glycoluril496-46-8

Elsewhere

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