[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol

C9H15N5O — CID 79974549

IUPAC[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(C2CN3CCN2CC3)n[nH]1
InChIInChI=1S/C9H15N5O/c15-6-8-10-9(12-11-8)7-5-13-1-3-14(7)4-2-13/h7,15H,1-6H2,(H,10,11,12)
InChIKeyOJJHWWLHJOYZLL-UHFFFAOYSA-N
MW209.25 g/mol
LogP-1.03
Rot. Bonds2

About [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol

[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol (PubChem CID 79974549) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol
PubChem CID79974549
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol
SMILESOCc1nc(C2CN3CCN2CC3)n[nH]1
InChIInChI=1S/C9H15N5O/c15-6-8-10-9(12-11-8)7-5-13-1-3-14(7)4-2-13/h7,15H,1-6H2,(H,10,11,12)
InChIKeyOJJHWWLHJOYZLL-UHFFFAOYSA-N
XLogP-1.03
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol (CID 79974549) is [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol is OCc1nc(C2CN3CCN2CC3)n[nH]1.
What is the InChIKey of [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol?
The InChIKey is OJJHWWLHJOYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c15-6-8-10-9(12-11-8)7-5-13-1-3-14(7)4-2-13/h7,15H,1-6H2,(H,10,11,12).
What are the key properties of [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol?
[3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol has a molecular weight of 209.25 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 79974549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).