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

C29H37N5O2S — CID 3975567

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

1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one (PubChem CID 3975567) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 3975567
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C29H37N5O2S/c1-3-4-16-28(36)33-19-18-32(22-23(33)2)27(35)17-11-20-37-29-31-30-26(21-24-12-7-5-8-13-24)34(29)25-14-9-6-10-15-25/h5-10,12-15,23H,3-4,11,16-22H2,1-2H3
• InChIKey: AUPWWYGFRQSYOJ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	4.98
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-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one (CID 3975567) is 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1C.

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

The InChIKey is AUPWWYGFRQSYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-3-4-16-28(36)33-19-18-32(22-23(33)2)27(35)17-11-20-37-29-31-30-26(21-24-12-7-5-8-13-24)34(29)25-14-9-6-10-15-25/h5-10,12-15,23H,3-4,11,16-22H2,1-2H3.

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

1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 519.72 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 3975567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).