2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H16F3N5O2S — CID 47087495

About 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 47087495) has the molecular formula C25H16F3N5O2S and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 47087495
• Molecular Formula: C25H16F3N5O2S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.10
• IUPAC Name: 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H16F3N5O2S/c26-25(27,28)16-9-6-10-17(13-16)29-20(34)14-36-24-30-19-12-5-4-11-18(19)22-31-23(35)21(32-33(22)24)15-7-2-1-3-8-15/h1-13H,14H2,(H,29,34)
• InChIKey: NYILFPZFBAZILB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 47087495) is 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is NYILFPZFBAZILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O2S/c26-25(27,28)16-9-6-10-17(13-16)29-20(34)14-36-24-30-19-12-5-4-11-18(19)22-31-23(35)21(32-33(22)24)15-7-2-1-3-8-15/h1-13H,14H2,(H,29,34).

What are the key properties of 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 507.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 47087495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).