3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C23H27N3O2S — CID 16575472

About 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 16575472) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
• PubChem CID: 16575472
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
• SMILES: CCOc1cc2c(cc1CSc1nnc(Cc3ccccc3)n1CC)OC(C)C2
• InChI: InChI=1S/C23H27N3O2S/c1-4-26-22(12-17-9-7-6-8-10-17)24-25-23(26)29-15-19-14-21-18(11-16(3)28-21)13-20(19)27-5-2/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3
• InChIKey: QOQLCAMUNNCQAC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The IUPAC name of 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 16575472) is 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

What is the SMILES notation for 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The canonical SMILES for 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCOc1cc2c(cc1CSc1nnc(Cc3ccccc3)n1CC)OC(C)C2.

What is the InChIKey of 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The InChIKey is QOQLCAMUNNCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-26-22(12-17-9-7-6-8-10-17)24-25-23(26)29-15-19-14-21-18(11-16(3)28-21)13-20(19)27-5-2/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3.

What are the key properties of 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 409.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 16575472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).