N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine

C14H19N5 — CID 18921474

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1nnc(NC2CN3CCC2CC3)n2cccc12
InChIInChI=1S/C14H19N5/c1-10-13-3-2-6-19(13)14(17-16-10)15-12-9-18-7-4-11(12)5-8-18/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,15,17)
InChIKeyZIRPVENYPPSJPF-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.54
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 18921474) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID18921474
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1nnc(NC2CN3CCC2CC3)n2cccc12
InChIInChI=1S/C14H19N5/c1-10-13-3-2-6-19(13)14(17-16-10)15-12-9-18-7-4-11(12)5-8-18/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,15,17)
InChIKeyZIRPVENYPPSJPF-UHFFFAOYSA-N
XLogP1.54
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 18921474) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine is Cc1nnc(NC2CN3CCC2CC3)n2cccc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is ZIRPVENYPPSJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-10-13-3-2-6-19(13)14(17-16-10)15-12-9-18-7-4-11(12)5-8-18/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,15,17).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 257.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylpyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 18921474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).