5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

C24H27F3N4OS — CID 4541995

About 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (PubChem CID 4541995) has the molecular formula C24H27F3N4OS and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
• PubChem CID: 4541995
• Molecular Formula: C24H27F3N4OS
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.19
• IUPAC Name: 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
• SMILES: CC(C)NC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H27F3N4OS/c1-17(2)28-22(32)13-6-7-14-33-23-30-29-21(15-18-9-4-3-5-10-18)31(23)20-12-8-11-19(16-20)24(25,26)27/h3-5,8-12,16-17H,6-7,13-15H2,1-2H3,(H,28,32)
• InChIKey: PHIJFOQUOSPERX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The IUPAC name of 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (CID 4541995) is 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.

What is the SMILES notation for 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The canonical SMILES for 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is CC(C)NC(=O)CCCCSc1nnc(Cc2ccccc2)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

The InChIKey is PHIJFOQUOSPERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4OS/c1-17(2)28-22(32)13-6-7-14-33-23-30-29-21(15-18-9-4-3-5-10-18)31(23)20-12-8-11-19(16-20)24(25,26)27/h3-5,8-12,16-17H,6-7,13-15H2,1-2H3,(H,28,32).

What are the key properties of 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?

5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide has a molecular weight of 476.57 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 4541995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).