2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)propanamide
Basic information
- CAS
329921-88-2- Standard SMILES
Cc1cc(C)c(NC(=O)C(C)Sc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c(C)c1- InChIKey
KFDMPMZLNZOTCI-UHFFFAOYSA-N- Molecular formula
- C26H25FN4OS
- Average molar mass
- 460.6 g/mol
Names & identifiers
- Preferred name
- 2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)propanamide
- IUPAC
- 2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
- English name
- 2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)propanamide
- Molecular formula
- C26H25FN4OS
- Molecular weight
- 460.57
Names & synonyms
329921-88-22-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)propanamideKFDMPMZLNZOTCI-UHFFFAOYSA-N2-([5-(3-Fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl)-N-(2,4,6-trimethylphenyl)propanamideCBMicro_037519Oprea1_214751STK508181AKOS001749699AKOS022014844ST006322BIM-0037620.P001
Show more names
Propanamide, 2-[[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)-
AG-205/33119052SR-01000535342SR-01000535342-12-((5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)-N-mesitylpropanamide2-{[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylpropanamide2-[5-(3-fluorophenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]-N-(2,4,6-trimethylphen yl)propanamide
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 636
Physicochemical properties
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 13.18 · 13.18±0.70(Predicted)
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Compound notes
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