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

C26H29Cl2N5O2S — CID 4022808

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

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 4022808) has the molecular formula C26H29Cl2N5O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 4022808
• Molecular Formula: C26H29Cl2N5O2S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 545.14
• IUPAC Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)C(Cl)Cl
• InChI: InChI=1S/C26H29Cl2N5O2S/c1-19-18-31(14-15-32(19)25(35)24(27)28)23(34)13-8-16-36-26-30-29-22(17-20-9-4-2-5-10-20)33(26)21-11-6-3-7-12-21/h2-7,9-12,19,24H,8,13-18H2,1H3
• InChIKey: QOAFIXUZAKOTPG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one (CID 4022808) is 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one is CC1CN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CCN1C(=O)C(Cl)Cl.

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

The InChIKey is QOAFIXUZAKOTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2S/c1-19-18-31(14-15-32(19)25(35)24(27)28)23(34)13-8-16-36-26-30-29-22(17-20-9-4-2-5-10-20)33(26)21-11-6-3-7-12-21/h2-7,9-12,19,24H,8,13-18H2,1H3.

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

4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 546.52 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2,2-dichloroacetyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 4022808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).