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

C25H33N5O3S — CID 135923874

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923874) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 135923874
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione
• SMILES: CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccc(OCCN3CCN(C)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C25H33N5O3S/c1-17(2)20-14-21(23(32)15-22(20)31)24-26-27-25(34)30(24)16-18-4-6-19(7-5-18)33-13-12-29-10-8-28(3)9-11-29/h4-7,14-15,17,31-32H,8-13,16H2,1-3H3,(H,27,34)
• InChIKey: TTWHAJFMSHDSNM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 89.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 135923874) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccc(OCCN3CCN(C)CC3)cc2)c(O)cc1O.

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

The InChIKey is TTWHAJFMSHDSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-17(2)20-14-21(23(32)15-22(20)31)24-26-27-25(34)30(24)16-18-4-6-19(7-5-18)33-13-12-29-10-8-28(3)9-11-29/h4-7,14-15,17,31-32H,8-13,16H2,1-3H3,(H,27,34).

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 483.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).