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

C12H18ClN5O — CID 114164358

IUPAC6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)(CCl)CNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C12H18ClN5O/c1-3-12(4-2,7-13)8-14-9-5-6-10-15-16-11(19)18(10)17-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyWCIMLPNGDIVEFV-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.87
Rot. Bonds6

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

6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 114164358) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID114164358
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC Name6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCC(CC)(CCl)CNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C12H18ClN5O/c1-3-12(4-2,7-13)8-14-9-5-6-10-15-16-11(19)18(10)17-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)(H,16,19)
InChIKeyWCIMLPNGDIVEFV-UHFFFAOYSA-N
XLogP1.87
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.87
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-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 114164358) is 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCC(CC)(CCl)CNc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WCIMLPNGDIVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-3-12(4-2,7-13)8-14-9-5-6-10-15-16-11(19)18(10)17-9/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)(H,16,19).
What are the key properties of 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 283.76 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(chloromethyl)-2-ethylbutyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 114164358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).