Methyl 1,2,3-benzotriazole-5-carboxylate

C₈H₇N₃O₂CAS 113053-50-2177.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₇N₃O₂
Molar mass: 177.16 g/mol
Exact mass: 177.0538 Da
logP: 0.74Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Identifiers

CAS number

113053-50-2

SMILES

COC(=O)C1=CC2=NNN=C2C=C1

InChIKey

ZMMBQCILDZFYKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N3O2/c1-13-8(12)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11)

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Names and synonyms

1 names

Methyl 1H-1,2,3-benzotriazole-5-carboxylate

Work with Methyl 1,2,3-benzotriazole-5-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

Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-462 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-356 % similar Dimethyl terephthalate120-61-655 % similar Methyl 6-quinolinecarboxylate38896-30-954 % similar Dimethyl isophthalate1459-93-453 % similar Trimethyl trimellitate2459-10-153 % similar Methyl 3,4-dihydroxybenzoate2150-43-851 % similar Methyl 3,4-dimethylbenzoate38404-42-151 % similar

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

Same formula

4-Phenyl-1,2,4-triazolidine-3,5-dione15988-11-1 Luminol521-31-3 1-Methyl-5-nitroindazole5228-49-9 3-Methyl-6-nitro-1H-indazole6494-19-5 2-Methylpyrazolo[1,5-A]pyrimidine-6-carboxylic acid739364-95-5

Elsewhere

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