1-Benzyl-1,2,3-triazole-4,5-dicarboxylic acid

C₁₁H₉N₃O₄CAS 73953-89-6247.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₁H₉N₃O₄
Molar mass: 247.21 g/mol
Exact mass: 247.0593 Da
logP: 0.72Crippen estimate
Polar surface area: 105.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4

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

73953-89-6

SMILES

C1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)O)C(=O)O

InChIKey

IYYBUXUZYWGZGB-UHFFFAOYSA-N

InChI

InChI=1S/C11H9N3O4/c15-10(16)8-9(11(17)18)14(13-12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)

Weigh it out

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Names and synonyms

1 names

v-Triazole-4,5-dicarboxylic acid, 1-benzyl-

Work with 1-Benzyl-1,2,3-triazole-4,5-dicarboxylic 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

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

Elsewhere

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