4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one

C12H15BrN6O — CID 114441756

IUPAC4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
SMILESC=CCn1ncc(NCCCn2ccnn2)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-2-6-19-12(20)11(13)10(9-16-19)14-4-3-7-18-8-5-15-17-18/h2,5,8-9,14H,1,3-4,6-7H2
InChIKeyLTPFLFGZERZILY-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.29
Rot. Bonds7

About 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one

4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one (PubChem CID 114441756) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
PubChem CID114441756
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one
SMILESC=CCn1ncc(NCCCn2ccnn2)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-2-6-19-12(20)11(13)10(9-16-19)14-4-3-7-18-8-5-15-17-18/h2,5,8-9,14H,1,3-4,6-7H2
InChIKeyLTPFLFGZERZILY-UHFFFAOYSA-N
XLogP1.29
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(3-hydroxybutylamino)-2-prop-2-enylpyridazin-3-one
CID 114439102
4-bromo-5-(2-morpholin-4-ylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114432525
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114468718
4-bromo-5-[2-(1H-imidazol-5-yl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114439378
3-bromo-N-[3-(triazol-1-yl)propyl]pyridin-4-amine
CID 104777254

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one (CID 114441756) is 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one is C=CCn1ncc(NCCCn2ccnn2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one?
The InChIKey is LTPFLFGZERZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-2-6-19-12(20)11(13)10(9-16-19)14-4-3-7-18-8-5-15-17-18/h2,5,8-9,14H,1,3-4,6-7H2.
What are the key properties of 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one?
4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one has a molecular weight of 339.20 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-5-[3-(triazol-1-yl)propylamino]pyridazin-3-one is sourced from PubChem (CID 114441756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).