4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

C31H32FN5O2S — CID 4037694

About 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 4037694) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 4037694
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H32FN5O2S/c1-23-22-35(18-19-36(23)30(39)25-14-16-26(32)17-15-25)29(38)13-8-20-40-31-34-33-28(21-24-9-4-2-5-10-24)37(31)27-11-6-3-7-12-27/h2-7,9-12,14-17,23H,8,13,18-22H2,1H3
• InChIKey: SPDVDVPWQCSKCP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.24
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 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (CID 4037694) is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is SPDVDVPWQCSKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-23-22-35(18-19-36(23)30(39)25-14-16-26(32)17-15-25)29(38)13-8-20-40-31-34-33-28(21-24-9-4-2-5-10-24)37(31)27-11-6-3-7-12-27/h2-7,9-12,14-17,23H,8,13,18-22H2,1H3.

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

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 557.70 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4037694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).