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

C26H27N5O2S — CID 2105611

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 2105611) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 2105611
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C26H27N5O2S/c1-2-33-23-14-12-22(13-15-23)31-25(21-11-7-16-27-18-21)29-30-26(31)34-19-24(32)28-17-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-16,18H,2,6,10,17,19H2,1H3,(H,28,32)
• InChIKey: ZMAPZVNKVKBDNA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.57
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-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 2105611) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is CCOc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nnc2-c2cccnc2)cc1.

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

The InChIKey is ZMAPZVNKVKBDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-2-33-23-14-12-22(13-15-23)31-25(21-11-7-16-27-18-21)29-30-26(31)34-19-24(32)28-17-6-10-20-8-4-3-5-9-20/h3-5,7-9,11-16,18H,2,6,10,17,19H2,1H3,(H,28,32).

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

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 473.60 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2105611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).