1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

C24H26F3N3O2S — CID 143404726

About 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol

1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 143404726) has the molecular formula C24H26F3N3O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
• PubChem CID: 143404726
• Molecular Formula: C24H26F3N3O2S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
• SMILES: C=C/C=C\C(=C/C)c1c(C(C)O)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
• InChI: InChI=1S/C24H26F3N3O2S/c1-5-8-9-17(6-2)21-18-11-10-16(12-19(18)33-22(21)15(4)31)13-30-14-20(28-29-30)23(32,7-3)24(25,26)27/h5-6,8-12,14-15,31-32H,1,7,13H2,2-4H3/b9-8-,17-6+
• InChIKey: UKWITVMKXUMMFF-JMHSHEGOSA-N
• XLogP: 5.90
• TPSA: 71.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (CID 143404726) is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is C=C/C=C\C(=C/C)c1c(C(C)O)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12.

What is the InChIKey of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?

The InChIKey is UKWITVMKXUMMFF-JMHSHEGOSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-5-8-9-17(6-2)21-18-11-10-16(12-19(18)33-22(21)15(4)31)13-30-14-20(28-29-30)23(32,7-3)24(25,26)27/h5-6,8-12,14-15,31-32H,1,7,13H2,2-4H3/b9-8-,17-6+.

What are the key properties of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?

1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 477.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 143404726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).