5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide

C28H30N4O2S — CID 42730657

About 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide

5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide (PubChem CID 42730657) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
• PubChem CID: 42730657
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
• SMILES: COc1ccc(-n2c(SCCCCC(=O)NCCc3ccccc3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C28H30N4O2S/c1-34-25-17-15-24(16-18-25)32-27(23-12-6-3-7-13-23)30-31-28(32)35-21-9-8-14-26(33)29-20-19-22-10-4-2-5-11-22/h2-7,10-13,15-18H,8-9,14,19-21H2,1H3,(H,29,33)
• InChIKey: PDDSFOPEHFUSIH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.56
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 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide?

The IUPAC name of 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide (CID 42730657) is 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide.

What is the SMILES notation for 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide?

The canonical SMILES for 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide is COc1ccc(-n2c(SCCCCC(=O)NCCc3ccccc3)nnc2-c2ccccc2)cc1.

What is the InChIKey of 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide?

The InChIKey is PDDSFOPEHFUSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-34-25-17-15-24(16-18-25)32-27(23-12-6-3-7-13-23)30-31-28(32)35-21-9-8-14-26(33)29-20-19-22-10-4-2-5-11-22/h2-7,10-13,15-18H,8-9,14,19-21H2,1H3,(H,29,33).

What are the key properties of 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide?

5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide has a molecular weight of 486.64 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 42730657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).