2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole

C11H15N7O — CID 10332869

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole
SMILESc1n[nH]c(-c2nnc(N3CCN4CCC3CC4)o2)n1
InChIInChI=1S/C11H15N7O/c1-3-17-4-2-8(1)18(6-5-17)11-16-15-10(19-11)9-12-7-13-14-9/h7-8H,1-6H2,(H,12,13,14)
InChIKeyKYUHZIBROZKXBY-UHFFFAOYSA-N
MW261.29 g/mol
LogP0.14
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole (PubChem CID 10332869) has the molecular formula C11H15N7O and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole
PubChem CID10332869
Molecular FormulaC11H15N7O
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole
SMILESc1n[nH]c(-c2nnc(N3CCN4CCC3CC4)o2)n1
InChIInChI=1S/C11H15N7O/c1-3-17-4-2-8(1)18(6-5-17)11-16-15-10(19-11)9-12-7-13-14-9/h7-8H,1-6H2,(H,12,13,14)
InChIKeyKYUHZIBROZKXBY-UHFFFAOYSA-N
XLogP0.14
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole (CID 10332869) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole is c1n[nH]c(-c2nnc(N3CCN4CCC3CC4)o2)n1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is KYUHZIBROZKXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O/c1-3-17-4-2-8(1)18(6-5-17)11-16-15-10(19-11)9-12-7-13-14-9/h7-8H,1-6H2,(H,12,13,14).
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 261.29 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 10332869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).