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

C8H10ClN5O — CID 66281507

IUPAC6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Cl)CNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C8H10ClN5O/c1-5(9)4-10-6-2-3-7-11-12-8(15)14(7)13-6/h2-3,5H,4H2,1H3,(H,10,13)(H,12,15)
InChIKeyCISMSSAYGORMPC-UHFFFAOYSA-N
MW227.66 g/mol
LogP0.46
Rot. Bonds3

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

6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281507) has the molecular formula C8H10ClN5O and a molecular weight of 227.66 g/mol. Its IUPAC name is 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281507
Molecular FormulaC8H10ClN5O
Molecular Weight227.66 g/mol
Exact Mass227.06
IUPAC Name6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Cl)CNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C8H10ClN5O/c1-5(9)4-10-6-2-3-7-11-12-8(15)14(7)13-6/h2-3,5H,4H2,1H3,(H,10,13)(H,12,15)
InChIKeyCISMSSAYGORMPC-UHFFFAOYSA-N
XLogP0.46
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.66
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281507) is 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(Cl)CNc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CISMSSAYGORMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O/c1-5(9)4-10-6-2-3-7-11-12-8(15)14(7)13-6/h2-3,5H,4H2,1H3,(H,10,13)(H,12,15).
What are the key properties of 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 227.66 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).