chempirical

1,2,4-Triazole-3-carboxylic acid

C3H3N3O2CAS 4928-87-4113.08 g/mol

Open in Covalent MOL file
OHONNHN
Carboxylic acid

Properties

Molecular formula
C3H3N3O2
Molar mass
113.08 g/mol
Exact mass
113.0225 Da
Melting point
135–137 °C
logP
-0.50Crippen estimate
Polar surface area
78.9 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
4928-87-4
SMILES
O=C(O)c1nc[nH]n1
InChIKey
LJVQHXICFCZRJN-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)

Weigh it out

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

Names and synonyms

6 names
  • 1H-1,2,4-Triazole-5-carboxylic acid
  • s-Triazole-3-carboxylic acid
  • 1H-1,2,4-Triazole-3-carboxylic acid
  • NSC 165527
  • NSC 202574
  • 4H-1,2,4-Triazole-3-carboxylic acid

Work with 1,2,4-Triazole-3-carboxylic 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

1,2,4-Triazole-3-carboxylic acid hydrazide21732-98-948 % similar Methyl 1H-1,2,4-triazole-5-carboxylate4928-88-548 % similar 1H-Imidazole-5-carboxylic acid1072-84-044 % similar Imidazole-4,5-dicarboxylic acid570-22-942 % similar 2,5-Pyrazinedicarboxylic acid122-05-441 % similar 1H-Imidazole-2-carboxylic acid16042-25-439 % similar Pyrazole-3,5-dicarboxylic acid3112-31-039 % similar Pyrazole-4-carboxylic acid37718-11-939 % similar

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

Same formula

4-Nitropyrazole2075-46-9 3-Nitropyrazole26621-44-3 Nitroimidazole3034-38-6 1,2,4-Triazine-3,5(2H,4H)-dione461-89-2 2-Nitroimidazole527-73-1

Elsewhere

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