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

C20H23N5O2S — CID 16659236

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

2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 16659236) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• PubChem CID: 16659236
• Molecular Formula: C20H23N5O2S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.16
• IUPAC Name: 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• SMILES: COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccnc1
• InChI: InChI=1S/C20H23N5O2S/c1-15-6-8-17(9-7-15)22-18(26)14-28-20-24-23-19(16-5-3-10-21-13-16)25(20)11-4-12-27-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: ROFCBLOBILMMKK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	3.42
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-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 16659236) is 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cccnc1.

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

The InChIKey is ROFCBLOBILMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-15-6-8-17(9-7-15)22-18(26)14-28-20-24-23-19(16-5-3-10-21-13-16)25(20)11-4-12-27-2/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,22,26).

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

2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16659236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).