5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid

C13H9F3N2O2S — CID 172550885

IUPAC5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid
SMILESCc1cnnc(Sc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H9F3N2O2S/c1-7-6-17-18-11(10(7)12(19)20)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyLPUYXQJNEIOKJH-UHFFFAOYSA-N
MW314.29 g/mol
LogP3.65
Rot. Bonds3

About 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid

5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid (PubChem CID 172550885) has the molecular formula C13H9F3N2O2S and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid
PubChem CID172550885
Molecular FormulaC13H9F3N2O2S
Molecular Weight314.29 g/mol
Exact Mass314.03
IUPAC Name5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid
SMILESCc1cnnc(Sc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C13H9F3N2O2S/c1-7-6-17-18-11(10(7)12(19)20)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20)
InChIKeyLPUYXQJNEIOKJH-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid (CID 172550885) is 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid is Cc1cnnc(Sc2cccc(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid?
The InChIKey is LPUYXQJNEIOKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2S/c1-7-6-17-18-11(10(7)12(19)20)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,19,20).
What are the key properties of 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid?
5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 172550885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).