2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C25H31N5OS — CID 16526635

About 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 16526635) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
• PubChem CID: 16526635
• Molecular Formula: C25H31N5OS
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.22
• IUPAC Name: 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
• SMILES: C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccnc2)n1-c1c(CC)cccc1CC
• InChI: InChI=1S/C25H31N5OS/c1-6-19-11-9-12-20(7-2)23(19)30-24(21-13-10-14-26-15-21)27-28-25(30)32-17-22(31)29(8-3)16-18(4)5/h9-15H,4,6-8,16-17H2,1-3,5H3
• InChIKey: YOYGYTZHHGXYIM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
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-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?

The IUPAC name of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 16526635) is 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

What is the SMILES notation for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?

The canonical SMILES for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccnc2)n1-c1c(CC)cccc1CC.

What is the InChIKey of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?

The InChIKey is YOYGYTZHHGXYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-6-19-11-9-12-20(7-2)23(19)30-24(21-13-10-14-26-15-21)27-28-25(30)32-17-22(31)29(8-3)16-18(4)5/h9-15H,4,6-8,16-17H2,1-3,5H3.

What are the key properties of 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 16526635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).