5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C32H29N5O2S — CID 5269186

About 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269186) has the molecular formula C32H29N5O2S and a molecular weight of 547.68 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269186
• Molecular Formula: C32H29N5O2S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.20
• IUPAC Name: 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C32H29N5O2S/c1-2-3-4-11-20-39-27-18-16-24(17-19-27)30-33-32-37(35-30)31(38)28(40-32)21-25-22-36(26-14-9-6-10-15-26)34-29(25)23-12-7-5-8-13-23/h5-10,12-19,21-22H,2-4,11,20H2,1H3
• InChIKey: ODIQTHBDANNZKZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269186) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1.

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

The InChIKey is ODIQTHBDANNZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2S/c1-2-3-4-11-20-39-27-18-16-24(17-19-27)30-33-32-37(35-30)31(38)28(40-32)21-25-22-36(26-14-9-6-10-15-26)34-29(25)23-12-7-5-8-13-23/h5-10,12-19,21-22H,2-4,11,20H2,1H3.

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

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 547.68 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).