3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid

C14H10FN3O2S — CID 80549053

IUPAC3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
SMILESCc1nnc(Sc2cc(C(=O)O)ccc2F)c(C#N)c1C
InChIInChI=1S/C14H10FN3O2S/c1-7-8(2)17-18-13(10(7)6-16)21-12-5-9(14(19)20)3-4-11(12)15/h3-5H,1-2H3,(H,19,20)
InChIKeyOSTDWZJIAZKWCR-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.95
Rot. Bonds3

About 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid

3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid (PubChem CID 80549053) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
PubChem CID80549053
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
SMILESCc1nnc(Sc2cc(C(=O)O)ccc2F)c(C#N)c1C
InChIInChI=1S/C14H10FN3O2S/c1-7-8(2)17-18-13(10(7)6-16)21-12-5-9(14(19)20)3-4-11(12)15/h3-5H,1-2H3,(H,19,20)
InChIKeyOSTDWZJIAZKWCR-UHFFFAOYSA-N
XLogP2.95
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid (CID 80549053) is 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid is Cc1nnc(Sc2cc(C(=O)O)ccc2F)c(C#N)c1C.
What is the InChIKey of 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
The InChIKey is OSTDWZJIAZKWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c1-7-8(2)17-18-13(10(7)6-16)21-12-5-9(14(19)20)3-4-11(12)15/h3-5H,1-2H3,(H,19,20).
What are the key properties of 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid?
3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid has a molecular weight of 303.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80549053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).