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

C12H19N5O — CID 21494299

IUPAC6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCCCNc1ccc2nn(C)c(=O)n2n1
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-9-13-10-7-8-11-15-16(2)12(18)17(11)14-10/h7-8H,3-6,9H2,1-2H3,(H,13,14)
InChIKeyPBPXUGUWNCUSSY-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.42
Rot. Bonds6

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

6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 21494299) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID21494299
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCCCNc1ccc2nn(C)c(=O)n2n1
InChIInChI=1S/C12H19N5O/c1-3-4-5-6-9-13-10-7-8-11-15-16(2)12(18)17(11)14-10/h7-8H,3-6,9H2,1-2H3,(H,13,14)
InChIKeyPBPXUGUWNCUSSY-UHFFFAOYSA-N
XLogP1.42
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 21494299) is 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCCCCCNc1ccc2nn(C)c(=O)n2n1.
What is the InChIKey of 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is PBPXUGUWNCUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-3-4-5-6-9-13-10-7-8-11-15-16(2)12(18)17(11)14-10/h7-8H,3-6,9H2,1-2H3,(H,13,14).
What are the key properties of 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 249.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hexylamino)-2-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 21494299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).