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

C28H18BrN5O2S — CID 4502505

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

6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4502505) has the molecular formula C28H18BrN5O2S and a molecular weight of 568.46 g/mol. Its IUPAC name is 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 4502505
• Molecular Formula: C28H18BrN5O2S
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.04
• IUPAC Name: 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: O=c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2nc1Cc1ccccc1
• InChI: InChI=1S/C28H18BrN5O2S/c29-21-13-11-19(12-14-21)25-20(17-33(32-25)22-9-5-2-6-10-22)16-24-27(36)34-28(37-24)30-26(35)23(31-34)15-18-7-3-1-4-8-18/h1-14,16-17H,15H2
• InChIKey: VLUPMPUFBVYALC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 82.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.26
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-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4502505) is 6-benzyl-2-[[3-(4-bromophenyl)-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-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2nc1Cc1ccccc1.

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

The InChIKey is VLUPMPUFBVYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrN5O2S/c29-21-13-11-19(12-14-21)25-20(17-33(32-25)22-9-5-2-6-10-22)16-24-27(36)34-28(37-24)30-26(35)23(31-34)15-18-7-3-1-4-8-18/h1-14,16-17H,15H2.

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

6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 568.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4502505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).