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

C23H17N5O2S — CID 4504013

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

6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4504013) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 4504013
• Molecular Formula: C23H17N5O2S
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.11
• IUPAC Name: 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(C)nn3c2=O)cc1
• InChI: InChI=1S/C23H17N5O2S/c1-14-8-10-16(11-9-14)20-17(13-27(26-20)18-6-4-3-5-7-18)12-19-22(30)28-23(31-19)24-21(29)15(2)25-28/h3-13H,1-2H3
• InChIKey: FFVPJSKRYFZBIE-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 82.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4504013) is 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(C)nn3c2=O)cc1.

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

The InChIKey is FFVPJSKRYFZBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-14-8-10-16(11-9-14)20-17(13-27(26-20)18-6-4-3-5-7-18)12-19-22(30)28-23(31-19)24-21(29)15(2)25-28/h3-13H,1-2H3.

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

6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 427.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4504013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).