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

C11H9N3O4CAS 73953-89-6247.21 g/mol

Open in Covalent MOL file
NNNOOHOHO
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 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

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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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