3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

C13H9F2N3S — CID 36612671

IUPAC3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C
InChIInChI=1S/C13H9F2N3S/c1-7-8(2)17-18-13(10(7)6-16)19-12-5-9(14)3-4-11(12)15/h3-5H,1-2H3
InChIKeyUHIGFCNPVWPLHC-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.39
Rot. Bonds2

About 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile

3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 36612671) has the molecular formula C13H9F2N3S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID36612671
Molecular FormulaC13H9F2N3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C
InChIInChI=1S/C13H9F2N3S/c1-7-8(2)17-18-13(10(7)6-16)19-12-5-9(14)3-4-11(12)15/h3-5H,1-2H3
InChIKeyUHIGFCNPVWPLHC-UHFFFAOYSA-N
XLogP3.39
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile (CID 36612671) is 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is UHIGFCNPVWPLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S/c1-7-8(2)17-18-13(10(7)6-16)19-12-5-9(14)3-4-11(12)15/h3-5H,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile?
3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 277.30 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 36612671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).