4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one

C12H16BrN3O2S — CID 106162164

IUPAC4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)C(CO)SC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O2S/c1-4-5-16-12(18)11(13)9(6-14-16)15-8(2)10(7-17)19-3/h1,6,8,10,15,17H,5,7H2,2-3H3
InChIKeyYNFTVRWLMIXVJE-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.16
Rot. Bonds6

About 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 106162164) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID106162164
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)C(CO)SC)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O2S/c1-4-5-16-12(18)11(13)9(6-14-16)15-8(2)10(7-17)19-3/h1,6,8,10,15,17H,5,7H2,2-3H3
InChIKeyYNFTVRWLMIXVJE-UHFFFAOYSA-N
XLogP1.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 106162164) is 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC(C)C(CO)SC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is YNFTVRWLMIXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-4-5-16-12(18)11(13)9(6-14-16)15-8(2)10(7-17)19-3/h1,6,8,10,15,17H,5,7H2,2-3H3.
What are the key properties of 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 346.25 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 106162164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).