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

C20H23N5S — CID 155556689

IUPAC[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/t18-/m0/s1
InChIKeyWULJYEVSNWBPFW-SFHVURJKSA-N
MW365.51 g/mol
LogP3.40
Rot. Bonds4

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

[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine (PubChem CID 155556689) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
PubChem CID155556689
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine
SMILESNCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIInChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/t18-/m0/s1
InChIKeyWULJYEVSNWBPFW-SFHVURJKSA-N
XLogP3.40
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.40
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]phenyl]methanamine?
The IUPAC name of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine (CID 155556689) is [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine is NCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1.
What is the InChIKey of [4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine?
The InChIKey is WULJYEVSNWBPFW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N5S/c21-11-14-1-3-16(4-2-14)19-5-6-20(26-19)17-12-25(23-22-17)18-13-24-9-7-15(18)8-10-24/h1-6,12,15,18H,7-11,13,21H2/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]phenyl]methanamine?
[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenyl]methanamine has a molecular weight of 365.51 g/mol, XLogP of 3.40, 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]phenyl]methanamine is sourced from PubChem (CID 155556689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).