Basic information
- CAS
860784-88-9- Standard SMILES
Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccc(Oc2ccccc2)cc1- InChIKey
OSSCUMYKLJYEEY-UHFFFAOYSA-N- Molecular formula
- C21H14ClF3N4O2
- Average molar mass
- 446.8 g/mol
- Monoisotopic mass
- 446.0757379
Names & identifiers
- Preferred name
- 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
- IUPAC
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one
- English name
- 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C21H14ClF3N4O2
- Molecular weight
- 446.81
Names & synonyms
860784-88-92-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-methyl-4-(4-phenoxyphenyl)-1,2,4-triazol-3-one1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-methyl-4-(4-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-oneDTXSID601109087AKOS0050814482-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one12T-03332-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2,4-dihydro-5-methyl-4-(4-phenoxyphenyl)-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,4-dihydro-5-methyl-4-(4-phenoxyphenyl)-
Database identifiers
- CAS
860784-88-9- PubChem CID
- 3759302
- DTXSID
DTXSID601109087
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 678
Physicochemical properties
- Boiling point
- 512.5 · 512.5±60.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -0.22 · -0.22±0.39(Predicted)
Chemistry & industry
Suppliers2 total
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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