2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C25H20FN5O3S — CID 3389238

About 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3389238) has the molecular formula C25H20FN5O3S and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3389238
• Molecular Formula: C25H20FN5O3S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(C)nn3c2=O)cc1F
• InChI: InChI=1S/C25H20FN5O3S/c1-3-11-34-20-10-9-16(12-19(20)26)22-17(14-30(29-22)18-7-5-4-6-8-18)13-21-24(33)31-25(35-21)27-23(32)15(2)28-31/h4-10,12-14H,3,11H2,1-2H3
• InChIKey: ASOIFRUTMABEFJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 91.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3389238) is 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(C)nn3c2=O)cc1F.

What is the InChIKey of 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is ASOIFRUTMABEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S/c1-3-11-34-20-10-9-16(12-19(20)26)22-17(14-30(29-22)18-7-5-4-6-8-18)13-21-24(33)31-25(35-21)27-23(32)15(2)28-31/h4-10,12-14H,3,11H2,1-2H3.

What are the key properties of 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 489.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3389238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).