Basic information
- CAS
860789-14-6- Standard SMILES
Cc1cccc(C)c1-n1c(C)nn(-c2ncc(C(F)(F)F)cc2Cl)c1=O- InChIKey
DGLMMDGSMPMCFJ-UHFFFAOYSA-N- Molecular formula
- C17H14ClF3N4O
- Average molar mass
- 382.8 g/mol
Names & identifiers
- Preferred name
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-one
- English name
- 2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C17H14ClF3N4O
- Molecular weight
- 382.77
Names & synonyms
860789-14-62-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-dimethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-oneMLS000763877CHEMBL1444011HMS2734N07AKOS005083930SMR0003365031W-02302-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one3H-1,2,4-Triazol-3-one, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-2,4-dihydro-5-methyl-
Database identifiers
- CAS
860789-14-6- ChEMBL
CHEMBL1444011
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 48.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 575
Physicochemical properties
- Boiling point
- 428.6 · 428.6±55.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 0.46 · 0.46±0.20(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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