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

C29H27F3N6O2S — CID 123685137

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

4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (PubChem CID 123685137) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol.

Molecular Properties

• Compound Name: 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• PubChem CID: 123685137
• Molecular Formula: C29H27F3N6O2S
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.19
• IUPAC Name: 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• SMILES: CCCc1ccccc1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1(C)O
• InChI: InChI=1S/C29H27F3N6O2S/c1-3-6-21-7-4-5-8-25(21)38-27(41-18-28(38,2)39)35-34-17-20-9-11-22(12-10-20)26-33-19-37(36-26)23-13-15-24(16-14-23)40-29(30,31)32/h4-5,7-17,19,39H,3,6,18H2,1-2H3
• InChIKey: GLTBEKRTCSMKLX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 88.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	6.44
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 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The IUPAC name of 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (CID 123685137) is 4-methyl-3-(2-propylphenyl)-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 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The canonical SMILES for 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is CCCc1ccccc1N1C(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1(C)O.

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

The InChIKey is GLTBEKRTCSMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2S/c1-3-6-21-7-4-5-8-25(21)38-27(41-18-28(38,2)39)35-34-17-20-9-11-22(12-10-20)26-33-19-37(36-26)23-13-15-24(16-14-23)40-29(30,31)32/h4-5,7-17,19,39H,3,6,18H2,1-2H3.

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

4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol has a molecular weight of 580.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(2-propylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is sourced from PubChem (CID 123685137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).