4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one

C12H15BrN6O — CID 106303387

IUPAC4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2nncn2CC)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-3-5-19-12(20)11(13)9(6-16-19)14-7-10-17-15-8-18(10)4-2/h3,6,8,14H,1,4-5,7H2,2H3
InChIKeyITDXBKPCMMOSNR-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.42
Rot. Bonds6

About 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106303387) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID106303387
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2nncn2CC)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-3-5-19-12(20)11(13)9(6-16-19)14-7-10-17-15-8-18(10)4-2/h3,6,8,14H,1,4-5,7H2,2H3
InChIKeyITDXBKPCMMOSNR-UHFFFAOYSA-N
XLogP1.42
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(4-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432615
4-bromo-5-[2-(ethylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444573
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
4-bromo-5-(2-methylbutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437359
4-chloro-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-propylpyridazin-3-one
CID 106303437
4-bromo-5-[(2-methylphenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114433954
5-(2-aminopropylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114445145
4-bromo-5-(2-methylsulfanylethylamino)-2-prop-2-enylpyridazin-3-one
CID 114438269
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619
4-bromo-5-(butan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114431484

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 106303387) is 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2nncn2CC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is ITDXBKPCMMOSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-3-5-19-12(20)11(13)9(6-16-19)14-7-10-17-15-8-18(10)4-2/h3,6,8,14H,1,4-5,7H2,2H3.
What are the key properties of 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 339.20 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106303387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).