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

C25H28BrN5O2S — CID 42730922

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

1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 42730922) has the molecular formula C25H28BrN5O2S and a molecular weight of 542.50 g/mol. Its IUPAC name is 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 42730922
• Molecular Formula: C25H28BrN5O2S
• Molecular Weight: 542.50 g/mol
• Exact Mass: 541.11
• IUPAC Name: 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: Cc1nnc(SCCCC(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C25H28BrN5O2S/c1-18-17-29(14-15-30(18)24(33)20-10-12-21(26)13-11-20)23(32)9-6-16-34-25-28-27-19(2)31(25)22-7-4-3-5-8-22/h3-5,7-8,10-13,18H,6,9,14-17H2,1-2H3
• InChIKey: XGLSWLBKWVCKCD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	4.58
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-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 42730922) is 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is Cc1nnc(SCCCC(=O)N2CCN(C(=O)c3ccc(Br)cc3)C(C)C2)n1-c1ccccc1.

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

The InChIKey is XGLSWLBKWVCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O2S/c1-18-17-29(14-15-30(18)24(33)20-10-12-21(26)13-11-20)23(32)9-6-16-34-25-28-27-19(2)31(25)22-7-4-3-5-8-22/h3-5,7-8,10-13,18H,6,9,14-17H2,1-2H3.

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

1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 542.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 42730922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).