Basic information
- CAS
439121-26-3- Standard SMILES
O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2)C1- InChIKey
IFRJTAILKGJKJV-UHFFFAOYSA-N- Molecular formula
- C14H12ClN3O2
- Average molar mass
- 289.71 g/mol
Names & identifiers
- Preferred name
- 5-(4-chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
- IUPAC
- 5-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
- English name
- 5-(4-Chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
- Molecular formula
- C14H12ClN3O2
- Molecular weight
- 289.72
Names & synonyms
439121-26-35-(4-chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione5-(4-chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dioneMFCD041262945-(4-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dioneMLS000546931Oprea1_436106CHEMBL1478607HMS2426C06AKOS005104500SMR0001801299R-0811
Show more names
1,3-Cyclohexanedione, 5-(4-chlorophenyl)-4-(1H-1,2,4-triazol-1-yl)-
Database identifiers
- CAS
439121-26-3- ChEMBL
CHEMBL1478607
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Boiling point
- 532.8 · 532.8±60.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.60(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…