5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione

C25H33N5S — CID 73356986

About 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione (PubChem CID 73356986) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione
• PubChem CID: 73356986
• Molecular Formula: C25H33N5S
• Molecular Weight: 435.64 g/mol
• Exact Mass: 435.25
• IUPAC Name: 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione
• SMILES: CC(C)(C)c1ccc(-c2nc(=S)n(CCCN3CCN(c4ccccc4)CC3)[nH]2)cc1
• InChI: InChI=1S/C25H33N5S/c1-25(2,3)21-12-10-20(11-13-21)23-26-24(31)30(27-23)15-7-14-28-16-18-29(19-17-28)22-8-5-4-6-9-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,26,27,31)
• InChIKey: WZLRGIJSXMFVIB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 40.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione?

The IUPAC name of 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione (CID 73356986) is 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)c1ccc(-c2nc(=S)n(CCCN3CCN(c4ccccc4)CC3)[nH]2)cc1.

What is the InChIKey of 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione?

The InChIKey is WZLRGIJSXMFVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S/c1-25(2,3)21-12-10-20(11-13-21)23-26-24(31)30(27-23)15-7-14-28-16-18-29(19-17-28)22-8-5-4-6-9-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,26,27,31).

What are the key properties of 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione?

5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 435.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 73356986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).