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

C15H13F2N3S — CID 80512698

IUPAC3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2cc(F)ccc2F)c(C#N)c1CC
InChIInChI=1S/C15H13F2N3S/c1-3-10-11(8-18)15(20-19-13(10)4-2)21-14-7-9(16)5-6-12(14)17/h5-7H,3-4H2,1-2H3
InChIKeyGPQOLNZVKRSUMN-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.90
Rot. Bonds4

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

3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80512698) has the molecular formula C15H13F2N3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80512698
Molecular FormulaC15H13F2N3S
Molecular Weight305.35 g/mol
Exact Mass305.08
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2cc(F)ccc2F)c(C#N)c1CC
InChIInChI=1S/C15H13F2N3S/c1-3-10-11(8-18)15(20-19-13(10)4-2)21-14-7-9(16)5-6-12(14)17/h5-7H,3-4H2,1-2H3
InChIKeyGPQOLNZVKRSUMN-UHFFFAOYSA-N
XLogP3.90
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.90
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-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile (CID 80512698) is 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Sc2cc(F)ccc2F)c(C#N)c1CC.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is GPQOLNZVKRSUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3S/c1-3-10-11(8-18)15(20-19-13(10)4-2)21-14-7-9(16)5-6-12(14)17/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 305.35 g/mol, XLogP of 3.90, 4 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-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80512698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).