2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Completing data — refresh the page later to see the latest
Basic information
- CAS
333417-43-9- Standard SMILES
COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2CC2CCCO2)cc1- InChIKey
MWLLVRWXUAQDHL-UHFFFAOYSA-N- Molecular formula
- C23H26FN5O3S
- Average molar mass
- 471.5 g/mol
- Monoisotopic mass
- 471.17403904
Names & identifiers
- Preferred name
- 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
- IUPAC
- 2-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
- English name
- 2-{[5-[(4-fluoroanilino)methyl]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
- Molecular formula
- C23H26FN5O3S
- Molecular weight
- 471.55
Names & synonyms
2-{[5-[(4-fluoroanilino)methyl]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamideOprea1_240604Oprea1_868583AKOS000565882AKOS0243057962-[[5-[(4-fluoroanilino)methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamideST50265883AG-690/407545052-(5-{[(4-fluorophenyl)amino]methyl}-4-(oxolan-2-ylmethyl)(1,2,4-triazol-3-ylt hio))-N-(4-methoxyphenyl)acetamideAcetamide, 2-[[5-[[(4-fluorophenyl)amino]methyl]-4-[(tetrahydro-2-furanyl)methyl]-4H-1,2,4-triazol-3-yl]thio]-N-(4-methoxyphenyl)-
Database identifiers
- CAS
333417-43-9- PubChem CID
- 3142738
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 605
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 12.42 · 12.42±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…