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

C18H20N4OS2 — CID 155522642

IUPAC[5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)s1
InChIInChI=1S/C18H20N4OS2/c23-11-13-1-2-17(24-13)18-4-3-16(25-18)14-9-22(20-19-14)15-10-21-7-5-12(15)6-8-21/h1-4,9,12,15,23H,5-8,10-11H2/t15-/m0/s1
InChIKeyMFGCDYMQWCSWRD-HNNXBMFYSA-N
MW372.52 g/mol
LogP3.49
Rot. Bonds4

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

[5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol (PubChem CID 155522642) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol
PubChem CID155522642
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name[5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)s1
InChIInChI=1S/C18H20N4OS2/c23-11-13-1-2-17(24-13)18-4-3-16(25-18)14-9-22(20-19-14)15-10-21-7-5-12(15)6-8-21/h1-4,9,12,15,23H,5-8,10-11H2/t15-/m0/s1
InChIKeyMFGCDYMQWCSWRD-HNNXBMFYSA-N
XLogP3.49
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol?
The IUPAC name of [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol (CID 155522642) is [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol is OCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)s1.
What is the InChIKey of [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol?
The InChIKey is MFGCDYMQWCSWRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c23-11-13-1-2-17(24-13)18-4-3-16(25-18)14-9-22(20-19-14)15-10-21-7-5-12(15)6-8-21/h1-4,9,12,15,23H,5-8,10-11H2/t15-/m0/s1.
What are the key properties of [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol?
[5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol has a molecular weight of 372.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 155522642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).