N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide

C32H35Cl2FN4OS — CID 3302431

About N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide (PubChem CID 3302431) has the molecular formula C32H35Cl2FN4OS and a molecular weight of 613.63 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
• PubChem CID: 3302431
• Molecular Formula: C32H35Cl2FN4OS
• Molecular Weight: 613.63 g/mol
• Exact Mass: 612.19
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide
• SMILES: CCCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H35Cl2FN4OS/c1-2-3-4-5-6-10-13-30(40)36-28(20-23-11-8-7-9-12-23)31-37-38-32(41-22-24-14-17-26(35)18-15-24)39(31)29-19-16-25(33)21-27(29)34/h7-9,11-12,14-19,21,28H,2-6,10,13,20,22H2,1H3,(H,36,40)
• InChIKey: NTMQQUPSOXCIDD-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	9.16
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-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide?

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide (CID 3302431) is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide.

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

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide is CCCCCCCCC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is NTMQQUPSOXCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2FN4OS/c1-2-3-4-5-6-10-13-30(40)36-28(20-23-11-8-7-9-12-23)31-37-38-32(41-22-24-14-17-26(35)18-15-24)39(31)29-19-16-25(33)21-27(29)34/h7-9,11-12,14-19,21,28H,2-6,10,13,20,22H2,1H3,(H,36,40).

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide has a molecular weight of 613.63 g/mol, XLogP of 9.16, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]nonanamide is sourced from PubChem (CID 3302431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).