2-{[4-(4-bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chloro-4-fluorophenyl)acetamide
Basic information
- CAS
741691-59-8- Standard SMILES
O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Br)cc1)Nc1ccc(F)c(Cl)c1- InChIKey
IYXWCEJMZGQLQV-UHFFFAOYSA-N- Molecular formula
- C21H14BrClFN5OS
- Average molar mass
- 518.8 g/mol
- Monoisotopic mass
- 516.9775
Names & identifiers
- Preferred name
- 2-{[4-(4-bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chloro-4-fluorophenyl)acetamide
- IUPAC
- 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
- English name
- 2-{[4-(4-Bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chloro-4-fluorophenyl)acetamide
- Molecular formula
- C21H14BrClFN5OS
- Molecular weight
- 518.79
Names & synonyms
AKOS024319750ST504198942-[4-(4-bromophenyl)-5-(4-pyridyl)(1,2,4-triazol-3-ylthio)]-N-(3-chloro-4-fluo rophenyl)acetamide2-{[4-(4-bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-chloro-4-fluorophenyl)acetamideAcetamide, 2-[[4-(4-bromophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(3-chloro-4-fluorophenyl)-
Database identifiers
- CAS
741691-59-8- PubChem CID
- 4645010
- EC Number
- 142-558-9
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Density
- 1.608 · 1.608±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.145 · 11.145±0.70(predicted)
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Compound notes
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