5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

C29H27Cl2F3N4OS — CID 3968296

About 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide

5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (PubChem CID 3968296) has the molecular formula C29H27Cl2F3N4OS and a molecular weight of 607.53 g/mol. Its IUPAC name is 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
• PubChem CID: 3968296
• Molecular Formula: C29H27Cl2F3N4OS
• Molecular Weight: 607.53 g/mol
• Exact Mass: 606.12
• IUPAC Name: 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
• SMILES: O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1cccc(C(F)(F)F)c1)NCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H27Cl2F3N4OS/c30-23-13-12-21(25(31)19-23)14-15-35-27(39)11-4-5-16-40-28-37-36-26(17-20-7-2-1-3-8-20)38(28)24-10-6-9-22(18-24)29(32,33)34/h1-3,6-10,12-13,18-19H,4-5,11,14-17H2,(H,35,39)
• InChIKey: FVSBMZUHLSDJSQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	7.80
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-[2-(2,4-dichlorophenyl)ethyl]pentanamide?

The IUPAC name of 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide (CID 3968296) is 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide.

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

The canonical SMILES for 5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1cccc(C(F)(F)F)c1)NCCc1ccc(Cl)cc1Cl.

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

The InChIKey is FVSBMZUHLSDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N4OS/c30-23-13-12-21(25(31)19-23)14-15-35-27(39)11-4-5-16-40-28-37-36-26(17-20-7-2-1-3-8-20)38(28)24-10-6-9-22(18-24)29(32,33)34/h1-3,6-10,12-13,18-19H,4-5,11,14-17H2,(H,35,39).

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

5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide has a molecular weight of 607.53 g/mol, XLogP of 7.80, 12 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-[2-(2,4-dichlorophenyl)ethyl]pentanamide is sourced from PubChem (CID 3968296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).