[4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium

C25H34N5O4+ — CID 143589691

About [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium

[4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium (PubChem CID 143589691) has the molecular formula C25H34N5O4+ and a molecular weight of 468.58 g/mol. Its IUPAC name is [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium.

Molecular Properties

• Compound Name: [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium
• PubChem CID: 143589691
• Molecular Formula: C25H34N5O4+
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.26
• IUPAC Name: [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc([OH+]CCN3CCN(C)CC3)cc2)c(O)cc1O
• InChI: InChI=1S/C25H33N5O4/c1-17(2)20-14-21(23(32)15-22(20)31)24-26-27-25(33)30(24)16-18-4-6-19(7-5-18)34-13-12-29-10-8-28(3)9-11-29/h4-7,14-15,17,31-32H,8-13,16H2,1-3H3,(H,27,33)/p+1
• InChIKey: ZZDXBPUMJUANIU-UHFFFAOYSA-O
• XLogP: 2.31
• TPSA: 110.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium?

The IUPAC name of [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium (CID 143589691) is [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium.

What is the SMILES notation for [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium?

The canonical SMILES for [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium is CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc([OH+]CCN3CCN(C)CC3)cc2)c(O)cc1O.

What is the InChIKey of [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium?

The InChIKey is ZZDXBPUMJUANIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H33N5O4/c1-17(2)20-14-21(23(32)15-22(20)31)24-26-27-25(33)30(24)16-18-4-6-19(7-5-18)34-13-12-29-10-8-28(3)9-11-29/h4-7,14-15,17,31-32H,8-13,16H2,1-3H3,(H,27,33)/p+1.

What are the key properties of [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium?

[4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium has a molecular weight of 468.58 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]methyl]phenyl]-[2-(4-methylpiperazin-1-yl)ethyl]oxidanium is sourced from PubChem (CID 143589691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).