N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H35FN4O2S — CID 4537653

About N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4537653) has the molecular formula C27H35FN4O2S and a molecular weight of 498.67 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4537653
• Molecular Formula: C27H35FN4O2S
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)CC)cc1
• InChI: InChI=1S/C27H35FN4O2S/c1-4-6-7-10-17-32-25(18-34-24-12-9-8-11-23(24)28)30-31-27(32)35-19-26(33)29-22-15-13-21(14-16-22)20(3)5-2/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H,29,33)
• InChIKey: UTXAEQVNMCLBRF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4537653) is N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)CC)cc1.

What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UTXAEQVNMCLBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2S/c1-4-6-7-10-17-32-25(18-34-24-12-9-8-11-23(24)28)30-31-27(32)35-19-26(33)29-22-15-13-21(14-16-22)20(3)5-2/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H,29,33).

What are the key properties of N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.67 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4537653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).