Basic information
- CAS
666208-90-8- Standard SMILES
CC(=O)C1=NN(c2ccc(C)cc2)C(c2ccc(F)cc2)N1c1ccc(N2CCCC2)cc1- InChIKey
AGERXIFICRQMOZ-UHFFFAOYSA-N- Molecular formula
- C27H27FN4O
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.21688966
Names & identifiers
- Preferred name
- 1-[3-(4-fluorophenyl)-2-(4-methylphenyl)-4-(4-pyrrolidin-1-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
- IUPAC
- 1-[3-(4-fluorophenyl)-2-(4-methylphenyl)-4-(4-pyrrolidin-1-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
- English name
- 1-{5-(4-fluorophenyl)-1-(4-methylphenyl)-4-[4-(1-pyrrolidinyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-yl}ethanone
- Molecular formula
- C27H27FN4O
- Molecular weight
- 442.53
Names & synonyms
1-{5-(4-fluorophenyl)-1-(4-methylphenyl)-4-[4-(1-pyrrolidinyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-yl}ethanoneAN-465/41864629STK513031AKOS0014820501-[3-(4-fluorophenyl)-2-(4-methylphenyl)-4-(4-pyrrolidin-1-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone1-{5-(4-fluorophenyl)-1-(4-methylphenyl)-4-[4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-3-yl}ethanoneEthanone, 1-[5-(4-fluorophenyl)-4,5-dihydro-1-(4-methylphenyl)-4-[4-(1-pyrrolidinyl)phenyl]-1H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
666208-90-8- PubChem CID
- 4553968
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 699
Physicochemical properties
- Boiling point
- 604.2 · 604.2±65.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 4.66 · 4.66±0.40(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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