N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C13H16N6O2 — CID 167982148

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cnc2nc[nH]n2c1=O
InChIInChI=1S/C13H16N6O2/c20-11(17-10-6-18-3-1-8(10)2-4-18)9-5-14-13-15-7-16-19(13)12(9)21/h5,7-8,10H,1-4,6H2,(H,17,20)(H,14,15,16)
InChIKeyBKHLUVCNIMDGON-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.76
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 167982148) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID167982148
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cnc2nc[nH]n2c1=O
InChIInChI=1S/C13H16N6O2/c20-11(17-10-6-18-3-1-8(10)2-4-18)9-5-14-13-15-7-16-19(13)12(9)21/h5,7-8,10H,1-4,6H2,(H,17,20)(H,14,15,16)
InChIKeyBKHLUVCNIMDGON-UHFFFAOYSA-N
XLogP-0.76
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 167982148) is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is O=C(NC1CN2CCC1CC2)c1cnc2nc[nH]n2c1=O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BKHLUVCNIMDGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c20-11(17-10-6-18-3-1-8(10)2-4-18)9-5-14-13-15-7-16-19(13)12(9)21/h5,7-8,10H,1-4,6H2,(H,17,20)(H,14,15,16).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 288.31 g/mol, XLogP of -0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 167982148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).