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

C28H30N4OS — CID 42742250

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

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide (PubChem CID 42742250) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide
• PubChem CID: 42742250
• Molecular Formula: C28H30N4OS
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.21
• IUPAC Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)NC(C)c3ccccc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H30N4OS/c1-21-16-18-24(19-17-21)27-30-31-28(32(27)25-13-7-4-8-14-25)34-20-10-9-15-26(33)29-22(2)23-11-5-3-6-12-23/h3-8,11-14,16-19,22H,9-10,15,20H2,1-2H3,(H,29,33)
• InChIKey: YXLYAQFXZRZROS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	6.38
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 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide?

The IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide (CID 42742250) is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide.

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

The canonical SMILES for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide is Cc1ccc(-c2nnc(SCCCCC(=O)NC(C)c3ccccc3)n2-c2ccccc2)cc1.

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

The InChIKey is YXLYAQFXZRZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-21-16-18-24(19-17-21)27-30-31-28(32(27)25-13-7-4-8-14-25)34-20-10-9-15-26(33)29-22(2)23-11-5-3-6-12-23/h3-8,11-14,16-19,22H,9-10,15,20H2,1-2H3,(H,29,33).

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

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide has a molecular weight of 470.64 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)pentanamide is sourced from PubChem (CID 42742250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).