3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile

C13H11N3S — CID 80514160

IUPAC3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile
SMILESCc1ccc(C)c(Sc2nnccc2C#N)c1
InChIInChI=1S/C13H11N3S/c1-9-3-4-10(2)12(7-9)17-13-11(8-14)5-6-15-16-13/h3-7H,1-2H3
InChIKeyNTSFGJRZNLFWSR-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.12
Rot. Bonds2

About 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile

3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile (PubChem CID 80514160) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile
PubChem CID80514160
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile
SMILESCc1ccc(C)c(Sc2nnccc2C#N)c1
InChIInChI=1S/C13H11N3S/c1-9-3-4-10(2)12(7-9)17-13-11(8-14)5-6-15-16-13/h3-7H,1-2H3
InChIKeyNTSFGJRZNLFWSR-UHFFFAOYSA-N
XLogP3.12
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile (CID 80514160) is 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile is Cc1ccc(C)c(Sc2nnccc2C#N)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile?
The InChIKey is NTSFGJRZNLFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-9-3-4-10(2)12(7-9)17-13-11(8-14)5-6-15-16-13/h3-7H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile?
3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).