N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C26H30FN5O2S — CID 3885258

About N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 3885258) has the molecular formula C26H30FN5O2S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 3885258
• Molecular Formula: C26H30FN5O2S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N(CCC#N)c1ccccc1
• InChI: InChI=1S/C26H30FN5O2S/c1-2-3-4-10-17-32-24(19-34-23-15-9-8-14-22(23)27)29-30-26(32)35-20-25(33)31(18-11-16-28)21-12-6-5-7-13-21/h5-9,12-15H,2-4,10-11,17-20H2,1H3
• InChIKey: KXLLHXAFITUTRQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 84.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 3885258) is N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCCCCCn1c(COc2ccccc2F)nnc1SCC(=O)N(CCC#N)c1ccccc1.

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

The InChIKey is KXLLHXAFITUTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2S/c1-2-3-4-10-17-32-24(19-34-23-15-9-8-14-22(23)27)29-30-26(32)35-20-25(33)31(18-11-16-28)21-12-6-5-7-13-21/h5-9,12-15H,2-4,10-11,17-20H2,1H3.

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

N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 495.62 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3885258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).