chempirical

1,2,4-Triazole-1-acetic acid

C4H5N3O2CAS 28711-29-7127.10 g/mol

Open in Covalent MOL file
NNNOOH
Carboxylic acid

Properties

Molecular formula
C4H5N3O2
Molar mass
127.10 g/mol
Exact mass
127.0382 Da
logP
-0.64Crippen estimate
Polar surface area
68.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

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
28711-29-7
SMILES
C1=NN(C=N1)CC(=O)O
InChIKey
RXDBSQXFIWBJSR-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c8-4(9)1-7-3-5-2-6-7/h2-3H,1H2,(H,8,9)

Weigh it out

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Work with 1,2,4-Triazole-1-acetic acid

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-(1H-1,2,4-Triazol-1-yl)propanoic acid76686-84-568 % similar 1H-Tetrazole-1-acetic acid21732-17-252 % similar 1H-Imidazole-1-acetic acid22884-10-247 % similar 1H-Imidazole-1-acetic acid hydrochloride87266-37-343 % similar 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone86404-63-940 % similar Bis(1H-1,2,4-triazol-1-yl)methanone41864-22-638 % similar 2-(Pyrimidin-5-yl)acetic acid5267-07-237 % similar 3-Imidazol-1-yl-propionic acid18999-45-637 % 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 Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-5 Methyl 1,2,3-triazole-4-carboxylate4967-77-5 3-Methyl-4-nitro-1H-pyrazole5334-39-4

Elsewhere

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