2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C34H33N5O3S — CID 4508694

About 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4508694) has the molecular formula C34H33N5O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4508694
• Molecular Formula: C34H33N5O3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)c(C)c4)c(=O)n3n2)cc1
• InChI: InChI=1S/C34H33N5O3S/c1-5-6-18-41-28-15-12-24(13-16-28)32-35-34-39(37-32)33(40)30(43-34)20-26-21-38(27-10-8-7-9-11-27)36-31(26)25-14-17-29(23(4)19-25)42-22(2)3/h7-17,19-22H,5-6,18H2,1-4H3
• InChIKey: OYMKJSHNKYVPQU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	6.49
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-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4508694) is 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OC(C)C)c(C)c4)c(=O)n3n2)cc1.

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

The InChIKey is OYMKJSHNKYVPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3S/c1-5-6-18-41-28-15-12-24(13-16-28)32-35-34-39(37-32)33(40)30(43-34)20-26-21-38(27-10-8-7-9-11-27)36-31(26)25-14-17-29(23(4)19-25)42-22(2)3/h7-17,19-22H,5-6,18H2,1-4H3.

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

2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 591.74 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4508694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).