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

C32H28BrN5O2S — CID 5269188

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

5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 5269188) has the molecular formula C32H28BrN5O2S and a molecular weight of 626.58 g/mol. Its IUPAC name is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 5269188
• Molecular Formula: C32H28BrN5O2S
• Molecular Weight: 626.58 g/mol
• Exact Mass: 625.11
• IUPAC Name: 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(Br)cc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C32H28BrN5O2S/c1-2-3-4-8-19-40-27-17-13-23(14-18-27)30-34-32-38(36-30)31(39)28(41-32)20-24-21-37(26-9-6-5-7-10-26)35-29(24)22-11-15-25(33)16-12-22/h5-7,9-18,20-21H,2-4,8,19H2,1H3
• InChIKey: GAEUMTVCNWJBSF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	6.94
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-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 5269188) is 5-[[3-(4-bromophenyl)-1-phenylpyrazol-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-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(Br)cc4)c(=O)n3n2)cc1.

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

The InChIKey is GAEUMTVCNWJBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN5O2S/c1-2-3-4-8-19-40-27-17-13-23(14-18-27)30-34-32-38(36-30)31(39)28(41-32)20-24-21-37(26-9-6-5-7-10-26)35-29(24)22-11-15-25(33)16-12-22/h5-7,9-18,20-21H,2-4,8,19H2,1H3.

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

5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 626.58 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 5269188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).