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

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

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

7 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
  • Methyl 5-amino-1H-(1,2,4)triazole-3-carboxylate

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 Dimethyl 1H-pyrazole-3,5-dicarboxylate4077-76-341 % similar Methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate63001-30-939 % similar Methyl pyrimidine-5-carboxylate34253-01-539 % similar Methyl 1H-pyrazole-3-carboxylate15366-34-438 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-538 % similar Methyl 1,2,3-triazole-4-carboxylate4967-77-538 % similar Dimethyl 3,5-pyridinedicarboxylate4591-55-338 % 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 Ethyl tetrazole-5-carboxylate55408-10-1

Elsewhere

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