2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C29H25N5O2S2 — CID 5269155

About 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269155) has the molecular formula C29H25N5O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269155
• Molecular Formula: C29H25N5O2S2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1
• InChI: InChI=1S/C29H25N5O2S2/c1-2-3-7-16-36-23-14-12-20(13-15-23)27-30-29-34(32-27)28(35)25(38-29)18-21-19-33(22-9-5-4-6-10-22)31-26(21)24-11-8-17-37-24/h4-6,8-15,17-19H,2-3,7,16H2,1H3
• InChIKey: HVLXZFUFRXMINZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269155) is 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1.

What is the InChIKey of 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is HVLXZFUFRXMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S2/c1-2-3-7-16-36-23-14-12-20(13-15-23)27-30-29-34(32-27)28(35)25(38-29)18-21-19-33(22-9-5-4-6-10-22)31-26(21)24-11-8-17-37-24/h4-6,8-15,17-19H,2-3,7,16H2,1H3.

What are the key properties of 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 539.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-pentoxyphenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).