Basic information
- CAS
956200-81-0- Standard SMILES
C=CCn1c(SCCCCOc2ccccc2)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1- InChIKey
GLGKLVMZAAHACT-UHFFFAOYSA-N- Molecular formula
- C23H23F3N6OS2
- Average molar mass
- 520.6 g/mol
Names & identifiers
- Preferred name
- 4-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole
- IUPAC
- 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[5-(4-phenoxybutylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]-1,3-thiazole
- English name
- 4-Allyl-3-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole
- Molecular formula
- C23H23F3N6OS2
- Molecular weight
- 520.59
Names & synonyms
956200-81-04-allyl-3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-[5-(4-phenoxybutylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]-1,3-thiazole3-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-5-[(4-phenoxybutyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazoleAKOS0050968045W-08774-(4-Allyl-5-((4-phenoxybutyl)thio)-4H-1,2,4-triazol-3-yl)-2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole4-Allyl-3-(2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl)-5-[(4-phenoxybutyl)sulfanyl]-4H-1,2,4-triazole4H-1,2,4-Triazole, 3-[2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolyl]-5-[(4-phenoxybutyl)thio]-4-(2-propen-1-yl)-
Database identifiers
- CAS
956200-81-0
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Boiling point
- 683.2 · 683.2±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -0.61 · -0.61±0.10(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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