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

C17H18N4OS — CID 70674998

IUPAC(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1coc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIInChI=1S/C17H18N4OS/c1-2-15(22-9-1)17-4-3-16(23-17)13-10-21(19-18-13)14-11-20-7-5-12(14)6-8-20/h1-4,9-10,12,14H,5-8,11H2/t14-/m0/s1
InChIKeyVFSCGHSYINAFFR-AWEZNQCLSA-N
MW326.43 g/mol
LogP3.53
Rot. Bonds3

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

(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70674998) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70674998
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1coc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1
InChIInChI=1S/C17H18N4OS/c1-2-15(22-9-1)17-4-3-16(23-17)13-10-21(19-18-13)14-11-20-7-5-12(14)6-8-20/h1-4,9-10,12,14H,5-8,11H2/t14-/m0/s1
InChIKeyVFSCGHSYINAFFR-AWEZNQCLSA-N
XLogP3.53
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70674998) is (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1coc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1.
What is the InChIKey of (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is VFSCGHSYINAFFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-15(22-9-1)17-4-3-16(23-17)13-10-21(19-18-13)14-11-20-7-5-12(14)6-8-20/h1-4,9-10,12,14H,5-8,11H2/t14-/m0/s1.
What are the key properties of (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 326.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[5-(furan-2-yl)thiophen-2-yl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70674998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).