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

C11H16ClN5O — CID 66282867

IUPAC6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCN(CCCl)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H16ClN5O/c1-2-3-7-16(8-6-12)10-5-4-9-13-14-11(18)17(9)15-10/h4-5H,2-3,6-8H2,1H3,(H,14,18)
InChIKeyZGJONJVOMOBROD-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.26
Rot. Bonds6

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

6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66282867) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66282867
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCN(CCCl)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H16ClN5O/c1-2-3-7-16(8-6-12)10-5-4-9-13-14-11(18)17(9)15-10/h4-5H,2-3,6-8H2,1H3,(H,14,18)
InChIKeyZGJONJVOMOBROD-UHFFFAOYSA-N
XLogP1.26
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.26
H-Bond Donors ≤ 51
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-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66282867) is 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCCCN(CCCl)c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is ZGJONJVOMOBROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-2-3-7-16(8-6-12)10-5-4-9-13-14-11(18)17(9)15-10/h4-5H,2-3,6-8H2,1H3,(H,14,18).
What are the key properties of 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 269.74 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2-chloroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66282867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).