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

C28H27Cl2FN4OS — CID 3413016

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

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (PubChem CID 3413016) has the molecular formula C28H27Cl2FN4OS and a molecular weight of 557.52 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
• PubChem CID: 3413016
• Molecular Formula: C28H27Cl2FN4OS
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C28H27Cl2FN4OS/c1-2-3-4-5-19-6-10-21(11-7-19)27(36)32-17-26-33-34-28(37-18-20-8-13-23(31)14-9-20)35(26)25-16-22(29)12-15-24(25)30/h6-16H,2-5,17-18H2,1H3,(H,32,36)
• InChIKey: UZXNOLCXWLPHNB-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	7.67
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-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?

The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (CID 3413016) is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.

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

The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1.

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

The InChIKey is UZXNOLCXWLPHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN4OS/c1-2-3-4-5-19-6-10-21(11-7-19)27(36)32-17-26-33-34-28(37-18-20-8-13-23(31)14-9-20)35(26)25-16-22(29)12-15-24(25)30/h6-16H,2-5,17-18H2,1H3,(H,32,36).

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

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide has a molecular weight of 557.52 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 3413016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).