2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C25H26F3N7OS — CID 163204483

About 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 163204483) has the molecular formula C25H26F3N7OS and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 163204483
• Molecular Formula: C25H26F3N7OS
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: CC(C)c1ccccc1N1C(=O)CSC1=NN=Cc1ccc(-c2nc(NCCC(F)(F)F)n(C)n2)cc1
• InChI: InChI=1S/C25H26F3N7OS/c1-16(2)19-6-4-5-7-20(19)35-21(36)15-37-24(35)32-30-14-17-8-10-18(11-9-17)22-31-23(34(3)33-22)29-13-12-25(26,27)28/h4-11,14,16H,12-13,15H2,1-3H3,(H,29,31,33)
• InChIKey: YNEIEFOFIBXVTG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 163204483) is 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1ccccc1N1C(=O)CSC1=NN=Cc1ccc(-c2nc(NCCC(F)(F)F)n(C)n2)cc1.

What is the InChIKey of 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is YNEIEFOFIBXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7OS/c1-16(2)19-6-4-5-7-20(19)35-21(36)15-37-24(35)32-30-14-17-8-10-18(11-9-17)22-31-23(34(3)33-22)29-13-12-25(26,27)28/h4-11,14,16H,12-13,15H2,1-3H3,(H,29,31,33).

What are the key properties of 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 529.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-methyl-5-(3,3,3-trifluoropropylamino)-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 163204483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).