3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C14H12ClN3S — CID 115577669

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H12ClN3S/c1-9-10(2)17-18-14(13(9)7-16)19-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3
InChIKeyXCOCGDUUEOTABA-UHFFFAOYSA-N
MW289.79 g/mol
LogP3.91
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 115577669) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID115577669
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(SCc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H12ClN3S/c1-9-10(2)17-18-14(13(9)7-16)19-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3
InChIKeyXCOCGDUUEOTABA-UHFFFAOYSA-N
XLogP3.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
3-[2-(4-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535380
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 84599453
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylacetamide
CID 112811926
3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 75501154
2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile
CID 23007758
5-amino-3-[(4-chlorophenyl)methylsulfanyl]-1-phenylpyrazole-4-carbonitrile
CID 45034657
5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 3293423
6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
3-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 4746827
1-chloro-4-[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 114790645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 115577669) is 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(SCc2ccc(Cl)cc2)c(C#N)c1C.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XCOCGDUUEOTABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c1-9-10(2)17-18-14(13(9)7-16)19-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 289.79 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 115577669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).