3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one

C24H25N5O2S — CID 75977008

About 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one

3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one (PubChem CID 75977008) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one.

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one
• PubChem CID: 75977008
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one
• SMILES: COc1cccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCCn2cncn2)c1
• InChI: InChI=1S/C24H25N5O2S/c1-17(2)19-9-7-18(8-10-19)13-22-23(30)29(20-5-4-6-21(14-20)31-3)24(27-22)32-12-11-28-16-25-15-26-28/h4-10,13-17H,11-12H2,1-3H3
• InChIKey: WUQBDKMEHYLSEC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one?

The IUPAC name of 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one (CID 75977008) is 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one.

What is the SMILES notation for 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one?

The canonical SMILES for 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one is COc1cccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCCn2cncn2)c1.

What is the InChIKey of 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one?

The InChIKey is WUQBDKMEHYLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17(2)19-9-7-18(8-10-19)13-22-23(30)29(20-5-4-6-21(14-20)31-3)24(27-22)32-12-11-28-16-25-15-26-28/h4-10,13-17H,11-12H2,1-3H3.

What are the key properties of 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one?

3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one has a molecular weight of 447.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]imidazol-4-one is sourced from PubChem (CID 75977008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).