N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C25H23N7O2S — CID 46808214

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 46808214) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 46808214
• Molecular Formula: C25H23N7O2S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3ccc(-n4ccnc4)cc3)nnc12
• InChI: InChI=1S/C25H23N7O2S/c1-3-13-31-23(34)20-6-4-5-7-21(20)32-24(31)28-29-25(32)35-15-22(33)27-17(2)18-8-10-19(11-9-18)30-14-12-26-16-30/h3-12,14,16-17H,1,13,15H2,2H3,(H,27,33)
• InChIKey: ACMSEPUSMIMSRE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 46808214) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3ccc(-n4ccnc4)cc3)nnc12.

What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is ACMSEPUSMIMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2S/c1-3-13-31-23(34)20-6-4-5-7-21(20)32-24(31)28-29-25(32)35-15-22(33)27-17(2)18-8-10-19(11-9-18)30-14-12-26-16-30/h3-12,14,16-17H,1,13,15H2,2H3,(H,27,33).

What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).