N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide

C32H36ClFN4OS — CID 42746748

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide (PubChem CID 42746748) has the molecular formula C32H36ClFN4OS and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide.

Molecular Properties

• Compound Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
• PubChem CID: 42746748
• Molecular Formula: C32H36ClFN4OS
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide
• SMILES: CCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1C
• InChI: InChI=1S/C32H36ClFN4OS/c1-3-4-5-6-10-13-30(39)35-28(20-24-11-8-7-9-12-24)31-36-37-32(40-22-25-15-18-27(34)19-16-25)38(31)29-21-26(33)17-14-23(29)2/h7-9,11-12,14-19,21,28H,3-6,10,13,20,22H2,1-2H3,(H,35,39)
• InChIKey: RHFIALGRMZAXFN-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	8.42
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 N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide (CID 42746748) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide.

What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide is CCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1C.

What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

The InChIKey is RHFIALGRMZAXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN4OS/c1-3-4-5-6-10-13-30(39)35-28(20-24-11-8-7-9-12-24)31-36-37-32(40-22-25-15-18-27(34)19-16-25)38(31)29-21-26(33)17-14-23(29)2/h7-9,11-12,14-19,21,28H,3-6,10,13,20,22H2,1-2H3,(H,35,39).

What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide?

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide has a molecular weight of 579.19 g/mol, XLogP of 8.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]octanamide is sourced from PubChem (CID 42746748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).