2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C24H34N4O2S — CID 60600916

About 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 60600916) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 60600916
• Molecular Formula: C24H34N4O2S
• Molecular Weight: 442.63 g/mol
• Exact Mass: 442.24
• IUPAC Name: 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CSc1nnc(CCCNC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1CC(C)C
• InChI: InChI=1S/C24H34N4O2S/c1-15(2)13-28-22(26-27-24(28)31-6)8-7-9-25-23(29)11-18-14-30-21-10-17(5)19(16(3)4)12-20(18)21/h10,12,14-16H,7-9,11,13H2,1-6H3,(H,25,29)
• InChIKey: XZBOSJIIRAQVNJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.63
LogP ≤ 5	5.13
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-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 60600916) is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CSc1nnc(CCCNC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1CC(C)C.

What is the InChIKey of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is XZBOSJIIRAQVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-15(2)13-28-22(26-27-24(28)31-6)8-7-9-25-23(29)11-18-14-30-21-10-17(5)19(16(3)4)12-20(18)21/h10,12,14-16H,7-9,11,13H2,1-6H3,(H,25,29).

What are the key properties of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 442.63 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 60600916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).