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

C30H23N5O2S — CID 3479836

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

6-[(4-methylphenyl)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 3479836) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is 6-[(4-methylphenyl)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-[(4-methylphenyl)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: 3479836
• Molecular Formula: C30H23N5O2S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.16
• IUPAC Name: 6-[(4-methylphenyl)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(Cc2nn3c(=O)c(=Cc4cn(-c5ccccc5)nc4-c4ccc(C)cc4)sc3nc2=O)cc1
• InChI: InChI=1S/C30H23N5O2S/c1-19-8-12-21(13-9-19)16-25-28(36)31-30-35(32-25)29(37)26(38-30)17-23-18-34(24-6-4-3-5-7-24)33-27(23)22-14-10-20(2)11-15-22/h3-15,17-18H,16H2,1-2H3
• InChIKey: ZIFAVOJAIULKNC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 82.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.12
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-[(4-methylphenyl)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-[(4-methylphenyl)methyl]-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3479836) is 6-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)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(Cc2nn3c(=O)c(=Cc4cn(-c5ccccc5)nc4-c4ccc(C)cc4)sc3nc2=O)cc1.

What is the InChIKey of 6-[(4-methylphenyl)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 ZIFAVOJAIULKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c1-19-8-12-21(13-9-19)16-25-28(36)31-30-35(32-25)29(37)26(38-30)17-23-18-34(24-6-4-3-5-7-24)33-27(23)22-14-10-20(2)11-15-22/h3-15,17-18H,16H2,1-2H3.

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

6-[(4-methylphenyl)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 517.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylphenyl)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 3479836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).