1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone

C25H27F3N4O2S — CID 127041026

About 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone

1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone (PubChem CID 127041026) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone
• PubChem CID: 127041026
• Molecular Formula: C25H27F3N4O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2nnc(SCCCN3CCOC(c4ccc(C(F)(F)F)cc4)C3)n2C)cc1
• InChI: InChI=1S/C25H27F3N4O2S/c1-17(33)18-4-6-20(7-5-18)23-29-30-24(31(23)2)35-15-3-12-32-13-14-34-22(16-32)19-8-10-21(11-9-19)25(26,27)28/h4-11,22H,3,12-16H2,1-2H3
• InChIKey: YSOFLAUQLXWHBW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone (CID 127041026) is 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2nnc(SCCCN3CCOC(c4ccc(C(F)(F)F)cc4)C3)n2C)cc1.

What is the InChIKey of 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone?

The InChIKey is YSOFLAUQLXWHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-17(33)18-4-6-20(7-5-18)23-29-30-24(31(23)2)35-15-3-12-32-13-14-34-22(16-32)19-8-10-21(11-9-19)25(26,27)28/h4-11,22H,3,12-16H2,1-2H3.

What are the key properties of 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone?

1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone has a molecular weight of 504.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 127041026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).