2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

C29H38N4OS — CID 4677337

About 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 4677337) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 4677337
• Molecular Formula: C29H38N4OS
• Molecular Weight: 490.72 g/mol
• Exact Mass: 490.28
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCCCc3ccccc3)n2C2CCCCC2)cc1
• InChI: InChI=1S/C29H38N4OS/c1-29(2,3)24-18-16-23(17-19-24)27-31-32-28(33(27)25-14-8-5-9-15-25)35-21-26(34)30-20-10-13-22-11-6-4-7-12-22/h4,6-7,11-12,16-19,25H,5,8-10,13-15,20-21H2,1-3H3,(H,30,34)
• InChIKey: ZJXMRJAPJWNPPG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.72
LogP ≤ 5	6.59
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 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 4677337) is 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCCCc3ccccc3)n2C2CCCCC2)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

The InChIKey is ZJXMRJAPJWNPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4OS/c1-29(2,3)24-18-16-23(17-19-24)27-31-32-28(33(27)25-14-8-5-9-15-25)35-21-26(34)30-20-10-13-22-11-6-4-7-12-22/h4,6-7,11-12,16-19,25H,5,8-10,13-15,20-21H2,1-3H3,(H,30,34).

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 490.72 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 4677337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).