[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol

C20H21FN4OS — CID 155523360

IUPAC[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol
SMILESOCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1F
InChIInChI=1S/C20H21FN4OS/c21-16-9-14(1-2-15(16)12-26)19-3-4-20(27-19)17-10-25(23-22-17)18-11-24-7-5-13(18)6-8-24/h1-4,9-10,13,18,26H,5-8,11-12H2/t18-/m0/s1
InChIKeyRYSROEFRYJIMAE-SFHVURJKSA-N
MW384.48 g/mol
LogP3.57
Rot. Bonds4

About [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol

[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol (PubChem CID 155523360) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol
PubChem CID155523360
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol
SMILESOCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1F
InChIInChI=1S/C20H21FN4OS/c21-16-9-14(1-2-15(16)12-26)19-3-4-20(27-19)17-10-25(23-22-17)18-11-24-7-5-13(18)6-8-24/h1-4,9-10,13,18,26H,5-8,11-12H2/t18-/m0/s1
InChIKeyRYSROEFRYJIMAE-SFHVURJKSA-N
XLogP3.57
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol?
The IUPAC name of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol (CID 155523360) is [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol is OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1F.
What is the InChIKey of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol?
The InChIKey is RYSROEFRYJIMAE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN4OS/c21-16-9-14(1-2-15(16)12-26)19-3-4-20(27-19)17-10-25(23-22-17)18-11-24-7-5-13(18)6-8-24/h1-4,9-10,13,18,26H,5-8,11-12H2/t18-/m0/s1.
What are the key properties of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol?
[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol has a molecular weight of 384.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 155523360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).