3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione

C24H31N5O4S2 — CID 140521386

About 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione (PubChem CID 140521386) has the molecular formula C24H31N5O4S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 140521386
• Molecular Formula: C24H31N5O4S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione
• SMILES: CC(C)c1ccc(O)c(-c2n[nH]c(=S)n2S(=O)(=O)c2ccc(OCCN3CCN(C)CC3)cc2)c1
• InChI: InChI=1S/C24H31N5O4S2/c1-17(2)18-4-9-22(30)21(16-18)23-25-26-24(34)29(23)35(31,32)20-7-5-19(6-8-20)33-15-14-28-12-10-27(3)11-13-28/h4-9,16-17,30H,10-15H2,1-3H3,(H,26,34)
• InChIKey: BEDSEEUOVFSILE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione (CID 140521386) is 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione is CC(C)c1ccc(O)c(-c2n[nH]c(=S)n2S(=O)(=O)c2ccc(OCCN3CCN(C)CC3)cc2)c1.

What is the InChIKey of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione?

The InChIKey is BEDSEEUOVFSILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S2/c1-17(2)18-4-9-22(30)21(16-18)23-25-26-24(34)29(23)35(31,32)20-7-5-19(6-8-20)33-15-14-28-12-10-27(3)11-13-28/h4-9,16-17,30H,10-15H2,1-3H3,(H,26,34).

What are the key properties of 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione?

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione has a molecular weight of 517.68 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]sulfonyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 140521386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).