3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol

C28H25F3N6O2S — CID 123831113

About 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol

3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (PubChem CID 123831113) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol.

Molecular Properties

• Compound Name: 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• PubChem CID: 123831113
• Molecular Formula: C28H25F3N6O2S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.17
• IUPAC Name: 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• SMILES: CCc1ccccc1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1(C)O
• InChI: InChI=1S/C28H25F3N6O2S/c1-3-20-6-4-5-7-24(20)37-26(40-17-27(37,2)38)34-33-16-19-8-10-21(11-9-19)25-32-18-36(35-25)22-12-14-23(15-13-22)39-28(29,30)31/h4-16,18,38H,3,17H2,1-2H3
• InChIKey: RFLLGDRZKLPPKJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.05
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 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The IUPAC name of 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (CID 123831113) is 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol.

What is the SMILES notation for 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The canonical SMILES for 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is CCc1ccccc1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1(C)O.

What is the InChIKey of 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The InChIKey is RFLLGDRZKLPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-3-20-6-4-5-7-24(20)37-26(40-17-27(37,2)38)34-33-16-19-8-10-21(11-9-19)25-32-18-36(35-25)22-12-14-23(15-13-22)39-28(29,30)31/h4-16,18,38H,3,17H2,1-2H3.

What are the key properties of 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol has a molecular weight of 566.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylphenyl)-4-methyl-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is sourced from PubChem (CID 123831113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).