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

C12H19N7O — CID 66281478

IUPAC6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCN3CCNCC3)nn12
InChIInChI=1S/C12H19N7O/c20-12-16-15-11-3-2-10(17-19(11)12)14-4-1-7-18-8-5-13-6-9-18/h2-3,13H,1,4-9H2,(H,14,17)(H,16,20)
InChIKeyLBTJQIZLOBKCOP-UHFFFAOYSA-N
MW277.33 g/mol
LogP-0.88
Rot. Bonds5

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

6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66281478) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66281478
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCN3CCNCC3)nn12
InChIInChI=1S/C12H19N7O/c20-12-16-15-11-3-2-10(17-19(11)12)14-4-1-7-18-8-5-13-6-9-18/h2-3,13H,1,4-9H2,(H,14,17)(H,16,20)
InChIKeyLBTJQIZLOBKCOP-UHFFFAOYSA-N
XLogP-0.88
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66281478) is 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCCN3CCNCC3)nn12.
What is the InChIKey of 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LBTJQIZLOBKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c20-12-16-15-11-3-2-10(17-19(11)12)14-4-1-7-18-8-5-13-6-9-18/h2-3,13H,1,4-9H2,(H,14,17)(H,16,20).
What are the key properties of 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 277.33 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-piperazin-1-ylpropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66281478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).