6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C12H7F3N4O2S — CID 162368324

IUPAC6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12
InChIInChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
InChIKeySFULZVNQBHXFMN-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.47
Rot. Bonds3

About 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 162368324) has the molecular formula C12H7F3N4O2S and a molecular weight of 328.28 g/mol. Its IUPAC name is 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID162368324
Molecular FormulaC12H7F3N4O2S
Molecular Weight328.28 g/mol
Exact Mass328.02
IUPAC Name6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12
InChIInChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
InChIKeySFULZVNQBHXFMN-UHFFFAOYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632548
6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632733
6-(3-ethoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632757
6-(4-methoxyphenyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 22425626
6-(3-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113430141

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 162368324) is 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12.
What is the InChIKey of 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SFULZVNQBHXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20).
What are the key properties of 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 328.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethoxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 162368324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).