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

C22H27N5O2S — CID 7649021

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

2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 7649021) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 7649021
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: CCOCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C22H27N5O2S/c1-3-17-6-8-19(9-7-17)24-20(28)16-30-22-26-25-21(18-10-12-23-13-11-18)27(22)14-5-15-29-4-2/h6-13H,3-5,14-16H2,1-2H3,(H,24,28)
• InChIKey: HJWNNGYTXCVPRR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.06
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-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 7649021) is 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCOCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccncc1.

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

The InChIKey is HJWNNGYTXCVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-3-17-6-8-19(9-7-17)24-20(28)16-30-22-26-25-21(18-10-12-23-13-11-18)27(22)14-5-15-29-4-2/h6-13H,3-5,14-16H2,1-2H3,(H,24,28).

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

2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 425.56 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 7649021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).