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

C30H24F3N7O2S — CID 4162180

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

2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile (PubChem CID 4162180) has the molecular formula C30H24F3N7O2S and a molecular weight of 603.63 g/mol. Its IUPAC name is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
• PubChem CID: 4162180
• Molecular Formula: C30H24F3N7O2S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile
• SMILES: N#CC(=C1SC(c2ccccc2)(C(F)(F)F)NC(=O)N1c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
• InChI: InChI=1S/C30H24F3N7O2S/c31-30(32,33)29(21-10-4-1-5-11-21)35-28(41)40(23-14-8-3-9-15-23)26(43-29)24(20-34)25-36-37-27(38-16-18-42-19-17-38)39(25)22-12-6-2-7-13-22/h1-15H,16-19H2,(H,35,41)
• InChIKey: CUPJPFVLVXMXPO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	5.67
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-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile?

The IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile (CID 4162180) is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile.

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

The canonical SMILES for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile is N#CC(=C1SC(c2ccccc2)(C(F)(F)F)NC(=O)N1c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1.

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

The InChIKey is CUPJPFVLVXMXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O2S/c31-30(32,33)29(21-10-4-1-5-11-21)35-28(41)40(23-14-8-3-9-15-23)26(43-29)24(20-34)25-36-37-27(38-16-18-42-19-17-38)39(25)22-12-6-2-7-13-22/h1-15H,16-19H2,(H,35,41).

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

2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile has a molecular weight of 603.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-2-[4-oxo-3,6-diphenyl-6-(trifluoromethyl)-1,3,5-thiadiazinan-2-ylidene]acetonitrile is sourced from PubChem (CID 4162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).