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

C31H35N5OS — CID 42730682

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

1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (PubChem CID 42730682) has the molecular formula C31H35N5OS and a molecular weight of 525.72 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• PubChem CID: 42730682
• Molecular Formula: C31H35N5OS
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.26
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
• SMILES: Cc1nnc(SCCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1-c1ccccc1
• InChI: InChI=1S/C31H35N5OS/c1-25-32-33-31(36(25)28-17-9-4-10-18-28)38-24-12-11-19-29(37)34-20-22-35(23-21-34)30(26-13-5-2-6-14-26)27-15-7-3-8-16-27/h2-10,13-18,30H,11-12,19-24H2,1H3
• InChIKey: HVLKPDNWEIBLCO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one (CID 42730682) is 1-(4-benzhydrylpiperazin-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-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is Cc1nnc(SCCCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1-c1ccccc1.

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

The InChIKey is HVLKPDNWEIBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5OS/c1-25-32-33-31(36(25)28-17-9-4-10-18-28)38-24-12-11-19-29(37)34-20-22-35(23-21-34)30(26-13-5-2-6-14-26)27-15-7-3-8-16-27/h2-10,13-18,30H,11-12,19-24H2,1H3.

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

1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one has a molecular weight of 525.72 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one is sourced from PubChem (CID 42730682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).