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

C31H31Cl2N5O3S — CID 4255233

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

1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4255233) has the molecular formula C31H31Cl2N5O3S and a molecular weight of 624.59 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4255233
• Molecular Formula: C31H31Cl2N5O3S
• Molecular Weight: 624.59 g/mol
• Exact Mass: 623.15
• IUPAC Name: 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)C(C)C3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C31H31Cl2N5O3S/c1-21-20-36(16-17-37(21)30(40)23-10-15-26(32)27(33)19-23)28(39)9-6-18-42-31-35-34-29(22-7-4-3-5-8-22)38(31)24-11-13-25(41-2)14-12-24/h3-5,7-8,10-15,19,21H,6,9,16-18,20H2,1-2H3
• InChIKey: VMJFUDXKYJZKDD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	6.50
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-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4255233) is 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)C(C)C3)nnc2-c2ccccc2)cc1.

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

The InChIKey is VMJFUDXKYJZKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O3S/c1-21-20-36(16-17-37(21)30(40)23-10-15-26(32)27(33)19-23)28(39)9-6-18-42-31-35-34-29(22-7-4-3-5-8-22)38(31)24-11-13-25(41-2)14-12-24/h3-5,7-8,10-15,19,21H,6,9,16-18,20H2,1-2H3.

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

1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 624.59 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4255233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).