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

C25H22F3N7O2S — CID 6250439

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

(2Z)-2-[3-methyl-4-oxo-6-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 6250439) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is (2Z)-2-[3-methyl-4-oxo-6-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: (2Z)-2-[3-methyl-4-oxo-6-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: 6250439
• Molecular Formula: C25H22F3N7O2S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.15
• IUPAC Name: (2Z)-2-[3-methyl-4-oxo-6-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
• SMILES: CN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
• InChI: InChI=1S/C25H22F3N7O2S/c1-33-21(38-24(25(26,27)28,30-23(33)36)17-8-4-2-5-9-17)19(16-29)20-31-32-22(34-12-14-37-15-13-34)35(20)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,30,36)/b21-19-
• InChIKey: CGCHQTCOVTUHBI-VZCXRCSSSA-N
• XLogP: 4.10
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	4.10
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 (2Z)-2-[3-methyl-4-oxo-6-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 (2Z)-2-[3-methyl-4-oxo-6-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile (CID 6250439) is (2Z)-2-[3-methyl-4-oxo-6-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 (2Z)-2-[3-methyl-4-oxo-6-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 (2Z)-2-[3-methyl-4-oxo-6-phenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile is CN1C(=O)NC(c2ccccc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1.

What is the InChIKey of (2Z)-2-[3-methyl-4-oxo-6-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 CGCHQTCOVTUHBI-VZCXRCSSSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c1-33-21(38-24(25(26,27)28,30-23(33)36)17-8-4-2-5-9-17)19(16-29)20-31-32-22(34-12-14-37-15-13-34)35(20)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H,30,36)/b21-19-.

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

(2Z)-2-[3-methyl-4-oxo-6-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 541.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-methyl-4-oxo-6-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 6250439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).