4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one

C12H17BrN6O — CID 106282933

IUPAC4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NC(C)c2ncn[nH]2)c(Br)c1=O
InChIInChI=1S/C12H17BrN6O/c1-3-4-5-19-12(20)10(13)9(6-16-19)17-8(2)11-14-7-15-18-11/h6-8,17H,3-5H2,1-2H3,(H,14,15,18)
InChIKeyRDSCCYOKHIRHPN-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.10
Rot. Bonds6

About 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one

4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one (PubChem CID 106282933) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
PubChem CID106282933
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC Name4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one
SMILESCCCCn1ncc(NC(C)c2ncn[nH]2)c(Br)c1=O
InChIInChI=1S/C12H17BrN6O/c1-3-4-5-19-12(20)10(13)9(6-16-19)17-8(2)11-14-7-15-18-11/h6-8,17H,3-5H2,1-2H3,(H,14,15,18)
InChIKeyRDSCCYOKHIRHPN-UHFFFAOYSA-N
XLogP2.10
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
CID 114445725
4-bromo-2-butyl-5-(1-cyclopropylethylamino)pyridazin-3-one
CID 114433336
4-bromo-2-butyl-5-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438353
4-bromo-2-propyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436429
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323
4-bromo-2-butyl-5-[(2-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114436813
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308
4-bromo-5-[1-(4-bromophenyl)ethylamino]-2-ethylpyridazin-3-one
CID 114435834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one (CID 106282933) is 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one is CCCCn1ncc(NC(C)c2ncn[nH]2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one?
The InChIKey is RDSCCYOKHIRHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c1-3-4-5-19-12(20)10(13)9(6-16-19)17-8(2)11-14-7-15-18-11/h6-8,17H,3-5H2,1-2H3,(H,14,15,18).
What are the key properties of 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one?
4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one has a molecular weight of 341.21 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 106282933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).