2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide

C21H33N5OS — CID 56509656

About 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide

2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide (PubChem CID 56509656) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
• PubChem CID: 56509656
• Molecular Formula: C21H33N5OS
• Molecular Weight: 403.60 g/mol
• Exact Mass: 403.24
• IUPAC Name: 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide
• SMILES: CCN(C)C(C(=O)NCCCc1nnc(SC)n1CC(C)C)c1ccccc1
• InChI: InChI=1S/C21H33N5OS/c1-6-25(4)19(17-11-8-7-9-12-17)20(27)22-14-10-13-18-23-24-21(28-5)26(18)15-16(2)3/h7-9,11-12,16,19H,6,10,13-15H2,1-5H3,(H,22,27)
• InChIKey: WCCUXHQKKALWAB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide?

The IUPAC name of 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide (CID 56509656) is 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide.

What is the SMILES notation for 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide?

The canonical SMILES for 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide is CCN(C)C(C(=O)NCCCc1nnc(SC)n1CC(C)C)c1ccccc1.

What is the InChIKey of 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide?

The InChIKey is WCCUXHQKKALWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-6-25(4)19(17-11-8-7-9-12-17)20(27)22-14-10-13-18-23-24-21(28-5)26(18)15-16(2)3/h7-9,11-12,16,19H,6,10,13-15H2,1-5H3,(H,22,27).

What are the key properties of 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide?

2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide has a molecular weight of 403.60 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl(methyl)amino]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-2-phenylacetamide is sourced from PubChem (CID 56509656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).