6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

C16H11F3N2O2S — CID 52901333

IUPAC6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)23-12-4-1-3-11(9-12)10-21-15(22)7-6-13(20-21)14-5-2-8-24-14/h1-9H,10H2
InChIKeyWKQHVTNTPJVWCQ-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.92
Rot. Bonds4

About 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one

6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (PubChem CID 52901333) has the molecular formula C16H11F3N2O2S and a molecular weight of 352.34 g/mol. Its IUPAC name is 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
PubChem CID52901333
Molecular FormulaC16H11F3N2O2S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccs2)nn1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H11F3N2O2S/c17-16(18,19)23-12-4-1-3-11(9-12)10-21-15(22)7-6-13(20-21)14-5-2-8-24-14/h1-9H,10H2
InChIKeyWKQHVTNTPJVWCQ-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one (CID 52901333) is 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is O=c1ccc(-c2cccs2)nn1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
The InChIKey is WKQHVTNTPJVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S/c17-16(18,19)23-12-4-1-3-11(9-12)10-21-15(22)7-6-13(20-21)14-5-2-8-24-14/h1-9H,10H2.
What are the key properties of 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one?
6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one has a molecular weight of 352.34 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-2-[[3-(trifluoromethoxy)phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 52901333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).