chempirical

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

C10H9N3O2CAS 956317-36-5203.20 g/mol

Open in Covalent MOL file
NNNOOH
Carboxylic acid

Properties

Molecular formula
C10H9N3O2
Molar mass
203.20 g/mol
Exact mass
203.0695 Da
Melting point
174–176 °C
logP
1.27Crippen estimate
Polar surface area
68.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
956317-36-5
SMILES
Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChIKey
SRBAGFIYKNQXDV-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)

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

Names and synonyms

3 names
  • Benzoic acid, 5-methyl-2-(2H-1,2,3-triazol-2-yl)-
  • 2-(2H-1,2,3-Triazol-2-yl)-5-methylbenzoic acid
  • 5-Methyl-2-1,2,3-triazol-2-ylbenzoic acid

Work with 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic 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

4-Methylphthalic acid4316-23-858 % similar 2,5-Dimethylbenzoic acid610-72-055 % similar 5-Methylsalicylic acid89-56-554 % similar 2-Amino-5-methylbenzoic acid2941-78-853 % similar 2-Iodo-5-methylbenzoic acid52548-14-853 % similar 2-Chloro-5-methylbenzoic acid6342-60-553 % similar 2,4-Dimethylbenzoic acid611-01-851 % similar 2-Amino-4-methylbenzoic acid2305-36-450 % similar

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

Elsewhere

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