4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C28H28F3N5O2S — CID 42734521

About 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 42734521) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 42734521
• Molecular Formula: C28H28F3N5O2S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.19
• IUPAC Name: 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• SMILES: Cc1cccc(-n2c(SCCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc2-c2ccco2)c1
• InChI: InChI=1S/C28H28F3N5O2S/c1-20-6-2-9-23(18-20)36-26(24-10-4-16-38-24)32-33-27(36)39-17-5-11-25(37)35-14-12-34(13-15-35)22-8-3-7-21(19-22)28(29,30)31/h2-4,6-10,16,18-19H,5,11-15,17H2,1H3
• InChIKey: BAWJDBFRLRJEIU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.08
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 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 42734521) is 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is Cc1cccc(-n2c(SCCCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)nnc2-c2ccco2)c1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The InChIKey is BAWJDBFRLRJEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-20-6-2-9-23(18-20)36-26(24-10-4-16-38-24)32-33-27(36)39-17-5-11-25(37)35-14-12-34(13-15-35)22-8-3-7-21(19-22)28(29,30)31/h2-4,6-10,16,18-19H,5,11-15,17H2,1H3.

What are the key properties of 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 555.63 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42734521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).