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

C29H30FN5OS — CID 3412680

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

1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 3412680) has the molecular formula C29H30FN5OS and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 3412680
• Molecular Formula: C29H30FN5OS
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(c4ccccc4F)CC3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H30FN5OS/c1-22-13-15-23(16-14-22)28-31-32-29(35(28)24-8-3-2-4-9-24)37-21-7-12-27(36)34-19-17-33(18-20-34)26-11-6-5-10-25(26)30/h2-6,8-11,13-16H,7,12,17-21H2,1H3
• InChIKey: QWUTWKXNNKMGEU-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	5.60
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-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 3412680) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(c4ccccc4F)CC3)n2-c2ccccc2)cc1.

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

The InChIKey is QWUTWKXNNKMGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5OS/c1-22-13-15-23(16-14-22)28-31-32-29(35(28)24-8-3-2-4-9-24)37-21-7-12-27(36)34-19-17-33(18-20-34)26-11-6-5-10-25(26)30/h2-6,8-11,13-16H,7,12,17-21H2,1H3.

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

1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 515.66 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 3412680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).