1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C27H32ClN5O3S — CID 42734233

About 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42734233) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42734233
• Molecular Formula: C27H32ClN5O3S
• Molecular Weight: 542.11 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccc(-n2c(C)nnc2SCCCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)C(C)C2)cc1
• InChI: InChI=1S/C27H32ClN5O3S/c1-19-6-10-23(11-7-19)33-21(3)29-30-27(33)37-16-4-5-25(34)31-14-15-32(20(2)17-31)26(35)18-36-24-12-8-22(28)9-13-24/h6-13,20H,4-5,14-18H2,1-3H3
• InChIKey: LDOCLFPLRBQMLR-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.11
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42734233) is 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccc(-n2c(C)nnc2SCCCC(=O)N2CCN(C(=O)COc3ccc(Cl)cc3)C(C)C2)cc1.

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

The InChIKey is LDOCLFPLRBQMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-19-6-10-23(11-7-19)33-21(3)29-30-27(33)37-16-4-5-25(34)31-14-15-32(20(2)17-31)26(35)18-36-24-12-8-22(28)9-13-24/h6-13,20H,4-5,14-18H2,1-3H3.

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

1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 542.11 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42734233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).