1,2,3-Triazole-4,5-dicarboxylic acid

C4H3N3O4CAS 4546-95-6157.08 g/mol

Open in Covalent MOL file
NNHNOOHOHO
Carboxylic acid

Properties

Molecular formula
C4H3N3O4
Molar mass
157.08 g/mol
Exact mass
157.0124 Da
logP
-0.80Crippen estimate
Polar surface area
116.2 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 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
4546-95-6
SMILES
C1(=NNN=C1C(=O)O)C(=O)O
InChIKey
TZFOEYRGARRRGO-UHFFFAOYSA-N
InChI
InChI=1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)

Weigh it out

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

Work with 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

Similar compounds

2,3-Pyrazinedicarboxylic acid89-01-050 % similar 3,4-Dimethyl-1H-pyrazole-5-carboxylic acid89831-40-347 % similar Benzotriazole-5-carboxylic acid23814-12-245 % similar 3-Chloro-2-pyrazine-carboxylic acid27398-39-645 % similar Imidazole-4,5-dicarboxylic acid570-22-945 % similar Indazole-3-carboxylic acid4498-67-344 % similar 4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid6076-13-744 % similar Pyrazole-3,5-dicarboxylic acid3112-31-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Nitro-3-pyrazolecarboxylic acid198348-89-9 6-Hydroxy-5-nitro-4(3H)-pyrimidinone2164-83-2 4-Nitro-1H-pyrazole-3-carboxylic acid5334-40-7 5-Nitro-2,4(1H,3H)-pyrimidinedione611-08-5 Violuric acid87-39-8

Elsewhere

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