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

C27H34N4O3S — CID 29155486

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

2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 29155486) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 29155486
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NCCCc3ccccc3)n2C2CCCCC2)cc1OC
• InChI: InChI=1S/C27H34N4O3S/c1-33-23-16-15-21(18-24(23)34-2)26-29-30-27(31(26)22-13-7-4-8-14-22)35-19-25(32)28-17-9-12-20-10-5-3-6-11-20/h3,5-6,10-11,15-16,18,22H,4,7-9,12-14,17,19H2,1-2H3,(H,28,32)
• InChIKey: DYQDVZPAOXDPLR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 29155486) is 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

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

The canonical SMILES for 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is COc1ccc(-c2nnc(SCC(=O)NCCCc3ccccc3)n2C2CCCCC2)cc1OC.

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

The InChIKey is DYQDVZPAOXDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-33-23-16-15-21(18-24(23)34-2)26-29-30-27(31(26)22-13-7-4-8-14-22)35-19-25(32)28-17-9-12-20-10-5-3-6-11-20/h3,5-6,10-11,15-16,18,22H,4,7-9,12-14,17,19H2,1-2H3,(H,28,32).

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

2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 494.66 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 29155486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).