3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one

C9H6BrF3N2OS — CID 171436864

IUPAC3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
SMILESCC(n1ncc2scc(Br)c2c1=O)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2OS/c1-4(9(11,12)13)15-8(16)7-5(10)3-17-6(7)2-14-15/h2-4H,1H3
InChIKeyHCCWOXVXVFXPKT-UHFFFAOYSA-N
MW327.13 g/mol
LogP3.34
Rot. Bonds1

About 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one

3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one (PubChem CID 171436864) has the molecular formula C9H6BrF3N2OS and a molecular weight of 327.13 g/mol. Its IUPAC name is 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
PubChem CID171436864
Molecular FormulaC9H6BrF3N2OS
Molecular Weight327.13 g/mol
Exact Mass325.93
IUPAC Name3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
SMILESCC(n1ncc2scc(Br)c2c1=O)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2OS/c1-4(9(11,12)13)15-8(16)7-5(10)3-17-6(7)2-14-15/h2-4H,1H3
InChIKeyHCCWOXVXVFXPKT-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129219787
3-Bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 167319498
3-Bromo-5-[(2,2-difluorocyclopropyl)methyl]thieno[2,3-d]pyridazin-4-one
CID 169964646
3-Bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
CID 171437508
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
3-Bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
CID 129219723
3-bromo-5H-thieno[2,3-d]pyridazin-4-one;ethane
CID 145329660
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetaldehyde
CID 154954769
2-bromo-5-methyl-4H,5H-thieno[2,3-d]pyridazin-4-one
CID 168889424
3-Bromo-5-ethylthieno[2,3-d]pyridazin-4-one
CID 169964226
3-Bromo-5-(2-methoxyethyl)thieno[2,3-d]pyridazin-4-one
CID 169964299
3-Bromo-5-butan-2-ylthieno[2,3-d]pyridazin-4-one
CID 169964383

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one (CID 171436864) is 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one is CC(n1ncc2scc(Br)c2c1=O)C(F)(F)F.
What is the InChIKey of 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one?
The InChIKey is HCCWOXVXVFXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2OS/c1-4(9(11,12)13)15-8(16)7-5(10)3-17-6(7)2-14-15/h2-4H,1H3.
What are the key properties of 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one?
3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one has a molecular weight of 327.13 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 171436864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).