4-(1H-1,2,4-Triazol-1-yl)benzaldehyde

C9H7N3OCAS 27996-86-7173.18 g/mol

Open in Covalent MOL file
ONNN
Aldehyde

Properties

Molecular formula
C9H7N3O
Molar mass
173.18 g/mol
Exact mass
173.0589 Da
logP
1.08Crippen estimate
Polar surface area
47.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
27996-86-7
SMILES
C1=CC(=CC=C1C=O)N2C=NC=N2
InChIKey
TVEJNWMWDIXPAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H

Weigh it out

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Work with 4-(1H-1,2,4-Triazol-1-yl)benzaldehyde

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-(1,2,4-Triazol-1-yl)aniline6523-49-555 % similar 4-(1,2,4-Triazol-1-yl)phenol68337-15-555 % similar 4-Pyrazol-1-yl-benzaldehyde99662-34-754 % similar 4-(1H-Imidazol-1-yl)benzaldehyde10040-98-950 % similar Fluconazole impurity C514222-44-748 % similar 1,4-Benzenedicarboxaldehyde623-27-844 % similar 4-(Pyrimidin-5-yl)benzaldehyde198084-12-743 % similar 1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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