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

C26H30BrN5O2S — CID 42730899

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

1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (PubChem CID 42730899) has the molecular formula C26H30BrN5O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• PubChem CID: 42730899
• Molecular Formula: C26H30BrN5O2S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• SMILES: Cc1nnc(SCCCCC(=O)N2CCN(C(=O)c3cccc(Br)c3)C(C)C2)n1-c1ccccc1
• InChI: InChI=1S/C26H30BrN5O2S/c1-19-18-30(14-15-31(19)25(34)21-9-8-10-22(27)17-21)24(33)13-6-7-16-35-26-29-28-20(2)32(26)23-11-4-3-5-12-23/h3-5,8-12,17,19H,6-7,13-16,18H2,1-2H3
• InChIKey: ZPKDWYNKIQTNTQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	4.97
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-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (CID 42730899) is 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is Cc1nnc(SCCCCC(=O)N2CCN(C(=O)c3cccc(Br)c3)C(C)C2)n1-c1ccccc1.

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

The InChIKey is ZPKDWYNKIQTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O2S/c1-19-18-30(14-15-31(19)25(34)21-9-8-10-22(27)17-21)24(33)13-6-7-16-35-26-29-28-20(2)32(26)23-11-4-3-5-12-23/h3-5,8-12,17,19H,6-7,13-16,18H2,1-2H3.

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

1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one has a molecular weight of 556.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is sourced from PubChem (CID 42730899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).