1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole

C26H32N4OS — CID 21381053

About 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole

1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole (PubChem CID 21381053) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole
• PubChem CID: 21381053
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole
• SMILES: CCn1c(SCCOc2cc(C)ccc2C(C)C)nnc1-c1cn(CC)c2ccccc12
• InChI: InChI=1S/C26H32N4OS/c1-6-29-17-22(21-10-8-9-11-23(21)29)25-27-28-26(30(25)7-2)32-15-14-31-24-16-19(5)12-13-20(24)18(3)4/h8-13,16-18H,6-7,14-15H2,1-5H3
• InChIKey: FEUJOBXGBBANEJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
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 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole?

The IUPAC name of 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole (CID 21381053) is 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole.

What is the SMILES notation for 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole?

The canonical SMILES for 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole is CCn1c(SCCOc2cc(C)ccc2C(C)C)nnc1-c1cn(CC)c2ccccc12.

What is the InChIKey of 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole?

The InChIKey is FEUJOBXGBBANEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-6-29-17-22(21-10-8-9-11-23(21)29)25-27-28-26(30(25)7-2)32-15-14-31-24-16-19(5)12-13-20(24)18(3)4/h8-13,16-18H,6-7,14-15H2,1-5H3.

What are the key properties of 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole?

1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole has a molecular weight of 448.64 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 21381053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).