2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C36H37N5O3S — CID 4509310

About 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4509310) has the molecular formula C36H37N5O3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4509310
• Molecular Formula: C36H37N5O3S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.26
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCCC(C)C)c(C)c4)c(=O)n3n2)cc1
• InChI: InChI=1S/C36H37N5O3S/c1-5-6-19-43-30-15-12-26(13-16-30)34-37-36-41(39-34)35(42)32(45-36)22-28-23-40(29-10-8-7-9-11-29)38-33(28)27-14-17-31(25(4)21-27)44-20-18-24(2)3/h7-17,21-24H,5-6,18-20H2,1-4H3
• InChIKey: QUTMSUZFMTWYEU-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 83.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4509310) is 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(-c2nc3sc(=Cc4cn(-c5ccccc5)nc4-c4ccc(OCCC(C)C)c(C)c4)c(=O)n3n2)cc1.

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

The InChIKey is QUTMSUZFMTWYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O3S/c1-5-6-19-43-30-15-12-26(13-16-30)34-37-36-41(39-34)35(42)32(45-36)22-28-23-40(29-10-8-7-9-11-29)38-33(28)27-14-17-31(25(4)21-27)44-20-18-24(2)3/h7-17,21-24H,5-6,18-20H2,1-4H3.

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

2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 619.79 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[3-[3-methyl-4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4509310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).