6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C11H17N5O — CID 21494307

IUPAC6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCCCNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-8-12-9-6-7-10-13-14-11(17)16(10)15-9/h6-7H,2-5,8H2,1H3,(H,12,15)(H,14,17)
InChIKeyQLTAPCIKLSVHQU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.41
Rot. Bonds6

About 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 21494307) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID21494307
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCCCNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H17N5O/c1-2-3-4-5-8-12-9-6-7-10-13-14-11(17)16(10)15-9/h6-7H,2-5,8H2,1H3,(H,12,15)(H,14,17)
InChIKeyQLTAPCIKLSVHQU-UHFFFAOYSA-N
XLogP1.41
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 21494307) is 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCCCCCNc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is QLTAPCIKLSVHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-2-3-4-5-8-12-9-6-7-10-13-14-11(17)16(10)15-9/h6-7H,2-5,8H2,1H3,(H,12,15)(H,14,17).
What are the key properties of 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 21494307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).