1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine

C18H25F3N4O2S — CID 55996506

About 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine

1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine (PubChem CID 55996506) has the molecular formula C18H25F3N4O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine.

Molecular Properties

• Compound Name: 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine
• PubChem CID: 55996506
• Molecular Formula: C18H25F3N4O2S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.17
• IUPAC Name: 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine
• SMILES: CC1CCN(c2nnc(SCCCOCC(F)(F)F)n2Cc2ccco2)CC1
• InChI: InChI=1S/C18H25F3N4O2S/c1-14-5-7-24(8-6-14)16-22-23-17(25(16)12-15-4-2-10-27-15)28-11-3-9-26-13-18(19,20)21/h2,4,10,14H,3,5-9,11-13H2,1H3
• InChIKey: CUECSRHLNQQFFJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 56.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine?

The IUPAC name of 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine (CID 55996506) is 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine.

What is the SMILES notation for 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine?

The canonical SMILES for 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine is CC1CCN(c2nnc(SCCCOCC(F)(F)F)n2Cc2ccco2)CC1.

What is the InChIKey of 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine?

The InChIKey is CUECSRHLNQQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2S/c1-14-5-7-24(8-6-14)16-22-23-17(25(16)12-15-4-2-10-27-15)28-11-3-9-26-13-18(19,20)21/h2,4,10,14H,3,5-9,11-13H2,1H3.

What are the key properties of 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine?

1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine has a molecular weight of 418.49 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(furan-2-ylmethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]-4-methylpiperidine is sourced from PubChem (CID 55996506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).