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

C23H24F3N3O2S — CID 143404720

About 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (PubChem CID 143404720) has the molecular formula C23H24F3N3O2S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
• PubChem CID: 143404720
• Molecular Formula: C23H24F3N3O2S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.15
• IUPAC Name: 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
• SMILES: C=C/C=C\C(=C/C)c1c(CO)sc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccc12
• InChI: InChI=1S/C23H24F3N3O2S/c1-4-7-8-16(5-2)21-17-10-9-15(11-18(17)32-19(21)14-30)12-29-13-20(27-28-29)22(31,6-3)23(24,25)26/h4-5,7-11,13,30-31H,1,6,12,14H2,2-3H3/b8-7-,16-5+
• InChIKey: AQUTZCHSLBNGCQ-OPMQWOTMSA-N
• XLogP: 5.34
• TPSA: 71.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.34
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-(hydroxymethyl)-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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol (CID 143404720) is 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is C=C/C=C\C(=C/C)c1c(CO)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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol?

The InChIKey is AQUTZCHSLBNGCQ-OPMQWOTMSA-N. The full InChI is InChI=1S/C23H24F3N3O2S/c1-4-7-8-16(5-2)21-17-10-9-15(11-18(17)32-19(21)14-30)12-29-13-20(27-28-29)22(31,6-3)23(24,25)26/h4-5,7-11,13,30-31H,1,6,12,14H2,2-3H3/b8-7-,16-5+.

What are the key properties of 1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol has a molecular weight of 463.53 g/mol, XLogP of 5.34, 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-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 143404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).