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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Related Compounds

3-(2-methylfuran-3-yl)sulfanylpyridazine-4-carbonitrile
CID 107780096
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridazine-4-carbonitrile
CID 168908771
3-(2-methoxyphenyl)sulfanylpyridazine-4-carbonitrile
CID 80514163
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyridazine-4-carbonitrile
CID 106922431
2-(2,5-dimethylphenyl)sulfanyl-5-fluorobenzonitrile
CID 55232916
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
CID 80514139
3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 80514161
2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63538755
3-pyridin-2-ylsulfanylpyridazine-4-carbonitrile
CID 80514292
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
3-(5-methyl-2-propan-2-ylphenoxy)pyridazine-4-carbonitrile
CID 80510004
3-(2-amino-5-methylphenoxy)pyridazine-4-carbonitrile
CID 80514539

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).