2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

C31H26F3N7O2S — CID 4300486

About 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile

2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (PubChem CID 4300486) has the molecular formula C31H26F3N7O2S and a molecular weight of 617.66 g/mol. Its IUPAC name is 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
• PubChem CID: 4300486
• Molecular Formula: C31H26F3N7O2S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.18
• IUPAC Name: 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
• SMILES: Cc1ccc(C2(C(F)(F)F)NC(=O)N(c3ccccc3)C(=C(C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)S2)cc1
• InChI: InChI=1S/C31H26F3N7O2S/c1-21-12-14-22(15-13-21)30(31(32,33)34)36-29(42)41(24-10-6-3-7-11-24)27(44-30)25(20-35)26-37-38-28(39-16-18-43-19-17-39)40(26)23-8-4-2-5-9-23/h2-15H,16-19H2,1H3,(H,36,42)
• InChIKey: COYBCJHHDGOMHJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The IUPAC name of 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 4300486) is 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile.

What is the SMILES notation for 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The canonical SMILES for 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is Cc1ccc(C2(C(F)(F)F)NC(=O)N(c3ccccc3)C(=C(C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)S2)cc1.

What is the InChIKey of 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

The InChIKey is COYBCJHHDGOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N7O2S/c1-21-12-14-22(15-13-21)30(31(32,33)34)36-29(42)41(24-10-6-3-7-11-24)27(44-30)25(20-35)26-37-38-28(39-16-18-43-19-17-39)40(26)23-8-4-2-5-9-23/h2-15H,16-19H2,1H3,(H,36,42).

What are the key properties of 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile?

2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile has a molecular weight of 617.66 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-methylphenyl)-4-oxo-3-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is sourced from PubChem (CID 4300486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).