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

C19H20N4S — CID 70981645

IUPAC(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1csc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)c1
InChIInChI=1S/C19H20N4S/c1-2-19(24-11-1)16-5-3-14(4-6-16)17-12-23(21-20-17)18-13-22-9-7-15(18)8-10-22/h1-6,11-12,15,18H,7-10,13H2/t18-/m0/s1
InChIKeyZVBBLPYIXPIVPZ-SFHVURJKSA-N
MW336.46 g/mol
LogP3.94
Rot. Bonds3

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

(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 70981645) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID70981645
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1csc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)c1
InChIInChI=1S/C19H20N4S/c1-2-19(24-11-1)16-5-3-14(4-6-16)17-12-23(21-20-17)18-13-22-9-7-15(18)8-10-22/h1-6,11-12,15,18H,7-10,13H2/t18-/m0/s1
InChIKeyZVBBLPYIXPIVPZ-SFHVURJKSA-N
XLogP3.94
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 70981645) is (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1csc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)cc2)c1.
What is the InChIKey of (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is ZVBBLPYIXPIVPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N4S/c1-2-19(24-11-1)16-5-3-14(4-6-16)17-12-23(21-20-17)18-13-22-9-7-15(18)8-10-22/h1-6,11-12,15,18H,7-10,13H2/t18-/m0/s1.
What are the key properties of (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 336.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70981645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).