2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol

C12H21N5O — CID 66268448

IUPAC2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNC2CN3CCC2CC3)nn1
InChIInChI=1S/C12H21N5O/c18-6-5-17-8-11(14-15-17)7-13-12-9-16-3-1-10(12)2-4-16/h8,10,12-13,18H,1-7,9H2
InChIKeyHPLJPDAHITWNSE-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.55
Rot. Bonds5

About 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol

2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol (PubChem CID 66268448) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol
PubChem CID66268448
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNC2CN3CCC2CC3)nn1
InChIInChI=1S/C12H21N5O/c18-6-5-17-8-11(14-15-17)7-13-12-9-16-3-1-10(12)2-4-16/h8,10,12-13,18H,1-7,9H2
InChIKeyHPLJPDAHITWNSE-UHFFFAOYSA-N
XLogP-0.55
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]triazol-1-yl]ethanol
CID 66269246
2-[4-[[(4-aminocyclohexyl)amino]methyl]triazol-1-yl]ethanol
CID 66268121
2-[4-[[(1-propylpiperidin-4-yl)amino]methyl]triazol-1-yl]ethanol
CID 66269974
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]azepan-2-one
CID 66268661
N-[(1-methylpyrazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 82866707
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1-methylpiperidine-2,6-dione
CID 66269271
2-[4-[(morpholin-4-ylamino)methyl]triazol-1-yl]ethanol
CID 83011291
3-[4-[(2-adamantylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268358
2-[4-[(1-cyclohexylethylamino)methyl]triazol-1-yl]ethanol
CID 66268500
3-[4-[[(1,1-dioxothian-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66268350
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol (CID 66268448) is 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol is OCCn1cc(CNC2CN3CCC2CC3)nn1.
What is the InChIKey of 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol?
The InChIKey is HPLJPDAHITWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c18-6-5-17-8-11(14-15-17)7-13-12-9-16-3-1-10(12)2-4-16/h8,10,12-13,18H,1-7,9H2.
What are the key properties of 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol?
2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66268448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).