Basic information
- CAS
42786-73-2- Standard SMILES
O=Cc1nc(-c2ccncc2)n[nH]1- InChIKey
QRXIAHCGICSYLT-UHFFFAOYSA-N- Molecular formula
- C8H6N4O
- Average molar mass
- 174.16 g/mol
- Monoisotopic mass
- 174.05416083
Names & identifiers
- Preferred name
- 3-pyridin-4-yl-1H-1,2,4-triazole-5-carbaldehyde
- IUPAC
- 3-pyridin-4-yl-1H-1,2,4-triazole-5-carbaldehyde
- English name
- 5-(4-Pyridinyl)-1H-1,2,4-triazole-3-carbaldehyde
- Molecular formula
- C8H6N4O
- Molecular weight
- 174.16
Names & synonyms
3-pyridin-4-yl-1H-1,2,4-triazole-5-carbaldehyde42786-73-2DTXSID20338332RefChem:282012DTXCID802894175-(4-Pyridinyl)-1H-1,2,4-triazole-3-carbaldehyde1H-1,2,4-Triazole-3-carboxaldehyde, 5-(4-pyridinyl)-QRXIAHCGICSYLT-UHFFFAOYSA-N3-(Pyridin-4-yl)-1H-1,2,4-triazole-5-carbaldehyde5-(4-Pyridinyl)-4H-1,2,4-triazole-3-carbaldehyde #1H-1,2,4-Triazole-5-carboxaldehyde, 3-(4-pyridinyl)-
Database identifiers
- CAS
42786-73-2- PubChem CID
- 548484
- DTXSID
DTXSID20338332- Nikkaji
- J110.013K
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 71.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Boiling point
- 466.1 · 466.1±47.0 °C(Predicted)
- Density
- 1.4 · 1.400±0.06 g/cm3(Predicted)
- pka
- 7.49 · 7.49±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…