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

C27H18N6O3S — CID 4977173

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

2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4977173) has the molecular formula C27H18N6O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4977173
• Molecular Formula: C27H18N6O3S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: Cc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
• InChI: InChI=1S/C27H18N6O3S/c1-17-7-5-6-10-22(17)25-28-27-32(30-25)26(34)23(37-27)15-19-16-31(20-8-3-2-4-9-20)29-24(19)18-11-13-21(14-12-18)33(35)36/h2-16H,1H3
• InChIKey: PZMXFFLFBGINHT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 108.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4977173) is 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1.

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

The InChIKey is PZMXFFLFBGINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O3S/c1-17-7-5-6-10-22(17)25-28-27-32(30-25)26(34)23(37-27)15-19-16-31(20-8-3-2-4-9-20)29-24(19)18-11-13-21(14-12-18)33(35)36/h2-16H,1H3.

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

2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 506.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4977173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).