2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C26H30N4O2S — CID 19642373

About 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 19642373) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 19642373
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(OC2CCCC2)cc1
• InChI: InChI=1S/C26H30N4O2S/c1-4-15-30-25(20-10-13-23(14-11-20)32-22-7-5-6-8-22)28-29-26(30)33-17-24(31)27-21-12-9-18(2)19(3)16-21/h4,9-14,16,22H,1,5-8,15,17H2,2-3H3,(H,27,31)
• InChIKey: GIDDDERNVFKJQM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 19642373) is 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccc(OC2CCCC2)cc1.

What is the InChIKey of 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is GIDDDERNVFKJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-4-15-30-25(20-10-13-23(14-11-20)32-22-7-5-6-8-22)28-29-26(30)33-17-24(31)27-21-12-9-18(2)19(3)16-21/h4,9-14,16,22H,1,5-8,15,17H2,2-3H3,(H,27,31).

What are the key properties of 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 462.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-cyclopentyloxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 19642373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).