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

C32H34FN5O2S — CID 3447284

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

4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 3447284) has the molecular formula C32H34FN5O2S and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 3447284
• Molecular Formula: C32H34FN5O2S
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.24
• IUPAC Name: 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)c4cccc(F)c4)C(C)C3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H34FN5O2S/c1-22-9-13-25(14-10-22)30-34-35-32(38(30)28-15-11-23(2)12-16-28)41-19-5-8-29(39)36-17-18-37(24(3)21-36)31(40)26-6-4-7-27(33)20-26/h4,6-7,9-16,20,24H,5,8,17-19,21H2,1-3H3
• InChIKey: NUOHOIFMDJKUEI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.94
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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (CID 3447284) is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)c4cccc(F)c4)C(C)C3)n2-c2ccc(C)cc2)cc1.

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

The InChIKey is NUOHOIFMDJKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2S/c1-22-9-13-25(14-10-22)30-34-35-32(38(30)28-15-11-23(2)12-16-28)41-19-5-8-29(39)36-17-18-37(24(3)21-36)31(40)26-6-4-7-27(33)20-26/h4,6-7,9-16,20,24H,5,8,17-19,21H2,1-3H3.

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

4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 571.72 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 3447284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).