N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

C15H19N5 — CID 43692043

IUPACN-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(NC2CN3CCC2CC3)cc(-n2cnnc2)c1
InChIInChI=1S/C15H19N5/c1-2-13(8-14(3-1)20-10-16-17-11-20)18-15-9-19-6-4-12(15)5-7-19/h1-3,8,10-12,15,18H,4-7,9H2
InChIKeyQOLCSHLRPKHDAL-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.77
Rot. Bonds3

About N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43692043) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43692043
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC NameN-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cc(NC2CN3CCC2CC3)cc(-n2cnnc2)c1
InChIInChI=1S/C15H19N5/c1-2-13(8-14(3-1)20-10-16-17-11-20)18-15-9-19-6-4-12(15)5-7-19/h1-3,8,10-12,15,18H,4-7,9H2
InChIKeyQOLCSHLRPKHDAL-UHFFFAOYSA-N
XLogP1.77
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43692043) is N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is c1cc(NC2CN3CCC2CC3)cc(-n2cnnc2)c1.
What is the InChIKey of N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is QOLCSHLRPKHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-2-13(8-14(3-1)20-10-16-17-11-20)18-15-9-19-6-4-12(15)5-7-19/h1-3,8,10-12,15,18H,4-7,9H2.
What are the key properties of N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 269.35 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43692043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).