Basic information
- CAS
309280-27-1- Standard SMILES
O=[N+]([O-])c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl- InChIKey
FDJGDOYWMYXNRB-UHFFFAOYSA-N- Molecular formula
- C13H8ClN5O3
- Average molar mass
- 317.69 g/mol
- Monoisotopic mass
- 317.0315668
Names & identifiers
- Preferred name
- CID 629029
- IUPAC
- 1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
- English name
- 4-{[(5-{4-chloro-3-nitrophenyl}-2-furyl)methylene]amino}-4H-1,2,4-triazole
- Molecular formula
- C13H8ClN5O3
- Molecular weight
- 317.69
Names & synonyms
Oprea1_440014Oprea1_723046HMS2825M071-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-(4H-1,2,4-triazol-4-yl)methanimine4-{[(5-{4-chloro-3-nitrophenyl}-2-furyl)methylene]amino}-4H-1,2,4-triazole4H-1,2,4-Triazol-4-amine, N-[[5-(4-chloro-3-nitrophenyl)-2-furanyl]methylene]-
Database identifiers
- CAS
309280-27-1- PubChem CID
- 629029
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 540.5 · 540.5±60.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 2.83 · 2.83±0.10(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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