1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C31H35N5OS — CID 3473558

About 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 3473558) has the molecular formula C31H35N5OS and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 3473558
• Molecular Formula: C31H35N5OS
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.26
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H35N5OS/c1-24-10-14-27(15-11-24)30-32-33-31(36(30)28-16-12-25(2)13-17-28)38-22-6-9-29(37)35-20-18-34(19-21-35)23-26-7-4-3-5-8-26/h3-5,7-8,10-17H,6,9,18-23H2,1-2H3
• InChIKey: XBNKNTMFQYWRRH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	5.77
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-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 3473558) is 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(Cc4ccccc4)CC3)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is XBNKNTMFQYWRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5OS/c1-24-10-14-27(15-11-24)30-32-33-31(36(30)28-16-12-25(2)13-17-28)38-22-6-9-29(37)35-20-18-34(19-21-35)23-26-7-4-3-5-8-26/h3-5,7-8,10-17H,6,9,18-23H2,1-2H3.

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

1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 525.72 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperazin-1-yl)-4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 3473558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).