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

C20H22N4OS — CID 70981433

IUPAC[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)s1
InChIInChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1
InChIKeyGMADMWOUOOIIHH-IBGZPJMESA-N
MW366.49 g/mol
LogP3.43
Rot. Bonds4

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

[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol (PubChem CID 70981433) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol
PubChem CID70981433
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol
SMILESOCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)s1
InChIInChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1
InChIKeyGMADMWOUOOIIHH-IBGZPJMESA-N
XLogP3.43
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-(3-phenylmethoxyphenyl)triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 155530137
5-[1-(1-azabicyclo[2.2.2]octan-3-yl)triazol-4-yl]-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine
CID 58179620
3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 11522911
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 10291113
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol
CID 146605337
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969
3-(4-pyridin-2-ylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 141118795
3-[5-[5-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxo-1,3-oxazolidin-3-yl]thiophen-2-yl]-N,N-dimethylbenzamide
CID 69279211
methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate
CID 167982177
2-(1-azabicyclo[2.2.2]octan-3-yl)-4-phenylisoquinolin-1-one
CID 15656877

Frequently Asked Questions

What is the IUPAC name of [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol?
The IUPAC name of [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol (CID 70981433) is [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol.
What is the SMILES notation for [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol?
The canonical SMILES for [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol is OCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)s1.
What is the InChIKey of [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol?
The InChIKey is GMADMWOUOOIIHH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N4OS/c25-13-17-4-5-20(26-17)16-3-1-2-15(10-16)18-11-24(22-21-18)19-12-23-8-6-14(19)7-9-23/h1-5,10-11,14,19,25H,6-9,12-13H2/t19-/m0/s1.
What are the key properties of [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol?
[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol has a molecular weight of 366.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol is sourced from PubChem (CID 70981433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).