5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one

C34H38FN5O2S — CID 4034990

About 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 4034990) has the molecular formula C34H38FN5O2S and a molecular weight of 599.78 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 4034990
• Molecular Formula: C34H38FN5O2S
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.27
• IUPAC Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)C(C)C2)cc1
• InChI: InChI=1S/C34H38FN5O2S/c1-25-11-17-30(18-12-25)40-31(22-27-8-4-3-5-9-27)36-37-34(40)43-21-7-6-10-32(41)38-19-20-39(26(2)24-38)33(42)23-28-13-15-29(35)16-14-28/h3-5,8-9,11-18,26H,6-7,10,19-24H2,1-2H3
• InChIKey: MNKFOPWLCHRWEC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	5.87
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 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one (CID 4034990) is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)Cc3ccc(F)cc3)C(C)C2)cc1.

What is the InChIKey of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one?

The InChIKey is MNKFOPWLCHRWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O2S/c1-25-11-17-30(18-12-25)40-31(22-27-8-4-3-5-9-27)36-37-34(40)43-21-7-6-10-32(41)38-19-20-39(26(2)24-38)33(42)23-28-13-15-29(35)16-14-28/h3-5,8-9,11-18,26H,6-7,10,19-24H2,1-2H3.

What are the key properties of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one?

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 599.78 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 4034990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).