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

C29H37N5O2S — CID 42742661

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

1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742661) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742661
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: CCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C29H37N5O2S/c1-4-10-27(36)33-19-18-32(21-23(33)3)26(35)13-8-9-20-37-29-31-30-28(24-16-14-22(2)15-17-24)34(29)25-11-6-5-7-12-25/h5-7,11-12,14-17,23H,4,8-10,13,18-21H2,1-3H3
• InChIKey: FVOLSDRIJREYQU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.36
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-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742661) is 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is CCCC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)CC1C.

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

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

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

1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 519.72 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butanoyl-3-methylpiperazin-1-yl)-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).