4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine

C24H33FN4OS — CID 74496661

About 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine (PubChem CID 74496661) has the molecular formula C24H33FN4OS and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine.

Molecular Properties

• Compound Name: 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
• PubChem CID: 74496661
• Molecular Formula: C24H33FN4OS
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.24
• IUPAC Name: 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
• SMILES: CC=C(C)CN1CCC(c2nnc(SCc3ccc(F)cc3)n2CC2CCCO2)CC1
• InChI: InChI=1S/C24H33FN4OS/c1-3-18(2)15-28-12-10-20(11-13-28)23-26-27-24(29(23)16-22-5-4-14-30-22)31-17-19-6-8-21(25)9-7-19/h3,6-9,20,22H,4-5,10-17H2,1-2H3
• InChIKey: BNAIMRIFOVURAN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	5.03
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 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine?

The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine (CID 74496661) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine.

What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine?

The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine is CC=C(C)CN1CCC(c2nnc(SCc3ccc(F)cc3)n2CC2CCCO2)CC1.

What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine?

The InChIKey is BNAIMRIFOVURAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4OS/c1-3-18(2)15-28-12-10-20(11-13-28)23-26-27-24(29(23)16-22-5-4-14-30-22)31-17-19-6-8-21(25)9-7-19/h3,6-9,20,22H,4-5,10-17H2,1-2H3.

What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine?

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine has a molecular weight of 444.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine is sourced from PubChem (CID 74496661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).