6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C14H19N5O — CID 66283400

IUPAC6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Nc1ccc2n[nH]c(=O)n2n1)C1CC2CCC1C2
InChIInChI=1S/C14H19N5O/c1-8(11-7-9-2-3-10(11)6-9)15-12-4-5-13-16-17-14(20)19(13)18-12/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,18)(H,17,20)
InChIKeyBLXPDVVZGMNOMJ-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.65
Rot. Bonds3

About 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283400) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283400
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Nc1ccc2n[nH]c(=O)n2n1)C1CC2CCC1C2
InChIInChI=1S/C14H19N5O/c1-8(11-7-9-2-3-10(11)6-9)15-12-4-5-13-16-17-14(20)19(13)18-12/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,18)(H,17,20)
InChIKeyBLXPDVVZGMNOMJ-UHFFFAOYSA-N
XLogP1.65
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283400) is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(Nc1ccc2n[nH]c(=O)n2n1)C1CC2CCC1C2.
What is the InChIKey of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is BLXPDVVZGMNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-8(11-7-9-2-3-10(11)6-9)15-12-4-5-13-16-17-14(20)19(13)18-12/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,18)(H,17,20).
What are the key properties of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 273.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).