4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C12H11BrN4OS — CID 114435048

IUPAC4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2csc(C)n2)c(Br)c1=O
InChIInChI=1S/C12H11BrN4OS/c1-3-4-17-12(18)11(13)10(6-15-17)14-5-9-7-19-8(2)16-9/h1,6-7,14H,4-5H2,2H3
InChIKeyDQBASNBHHIHWGA-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114435048) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114435048
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2csc(C)n2)c(Br)c1=O
InChIInChI=1S/C12H11BrN4OS/c1-3-4-17-12(18)11(13)10(6-15-17)14-5-9-7-19-8(2)16-9/h1,6-7,14H,4-5H2,2H3
InChIKeyDQBASNBHHIHWGA-UHFFFAOYSA-N
XLogP2.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-2-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]pyridazin-3-one
CID 114435056
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114435063
4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434376
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440527
4-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435044
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114435048) is 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCc2csc(C)n2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is DQBASNBHHIHWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-3-4-17-12(18)11(13)10(6-15-17)14-5-9-7-19-8(2)16-9/h1,6-7,14H,4-5H2,2H3.
What are the key properties of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 339.22 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).