N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide

C20H17FIN5O2S — CID 170411785

About N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide (PubChem CID 170411785) has the molecular formula C20H17FIN5O2S and a molecular weight of 537.36 g/mol. Its IUPAC name is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
• PubChem CID: 170411785
• Molecular Formula: C20H17FIN5O2S
• Molecular Weight: 537.36 g/mol
• Exact Mass: 537.01
• IUPAC Name: N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide
• SMILES: O=C(Cc1ccc(I)cc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
• InChI: InChI=1S/C20H17FIN5O2S/c21-13-4-7-16-15(11-13)18(29)26(19-24-25-20(30)27(16)19)9-1-8-23-17(28)10-12-2-5-14(22)6-3-12/h2-7,11H,1,8-10H2,(H,23,28)(H,25,30)
• InChIKey: IMMWSEGQCUZJJP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide?

The IUPAC name of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide (CID 170411785) is N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide.

What is the SMILES notation for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide?

The canonical SMILES for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide is O=C(Cc1ccc(I)cc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12.

What is the InChIKey of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide?

The InChIKey is IMMWSEGQCUZJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIN5O2S/c21-13-4-7-16-15(11-13)18(29)26(19-24-25-20(30)27(16)19)9-1-8-23-17(28)10-12-2-5-14(22)6-3-12/h2-7,11H,1,8-10H2,(H,23,28)(H,25,30).

What are the key properties of N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide?

N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide has a molecular weight of 537.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(7-fluoro-5-oxo-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-4-yl)propyl]-2-(4-iodophenyl)acetamide is sourced from PubChem (CID 170411785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).