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

C9H13N5O — CID 21494309

IUPAC6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H13N5O/c1-2-3-6-10-7-4-5-8-11-12-9(15)14(8)13-7/h4-5H,2-3,6H2,1H3,(H,10,13)(H,12,15)
InChIKeyGUNVNFAQTMAHJT-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.63
Rot. Bonds4

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

6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 21494309) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID21494309
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCCCNc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H13N5O/c1-2-3-6-10-7-4-5-8-11-12-9(15)14(8)13-7/h4-5H,2-3,6H2,1H3,(H,10,13)(H,12,15)
InChIKeyGUNVNFAQTMAHJT-UHFFFAOYSA-N
XLogP0.63
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 21494309) is 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCCCNc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is GUNVNFAQTMAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-2-3-6-10-7-4-5-8-11-12-9(15)14(8)13-7/h4-5H,2-3,6H2,1H3,(H,10,13)(H,12,15).
What are the key properties of 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 207.24 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 21494309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).