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

C13H18ClN3S — CID 80514725

IUPAC3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(SCC(C)CCl)c(C#N)c1CC
InChIInChI=1S/C13H18ClN3S/c1-4-10-11(7-15)13(17-16-12(10)5-2)18-8-9(3)6-14/h9H,4-6,8H2,1-3H3
InChIKeyVRIDPLOORLUODH-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.44
Rot. Bonds6

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

3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80514725) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80514725
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(SCC(C)CCl)c(C#N)c1CC
InChIInChI=1S/C13H18ClN3S/c1-4-10-11(7-15)13(17-16-12(10)5-2)18-8-9(3)6-14/h9H,4-6,8H2,1-3H3
InChIKeyVRIDPLOORLUODH-UHFFFAOYSA-N
XLogP3.44
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(diethylamino)ethylsulfanyl]-5,6-diethylpyridazine-4-carbonitrile
CID 80515973
3-(2-ethoxyethylsulfanyl)-5,6-diethylpyridazine-4-carbonitrile
CID 84586929
methyl 2-(4-cyano-5,6-diethylpyridazin-3-yl)sulfanylpropanoate
CID 133373419
5,6-diethyl-3-(3-methylbutan-2-yloxy)pyridazine-4-carbonitrile
CID 80510829
5,6-diethyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridazine-4-carbonitrile
CID 112659545
5,6-diethyl-3-(4-hydroxyphenyl)sulfanylpyridazine-4-carbonitrile
CID 80501751
3-(2,5-difluorophenyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile
CID 80512698
3-[bis(2-methylpropyl)amino]-5,6-diethylpyridazine-4-carbonitrile
CID 80504557
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5,6-diethylpyridazine-4-carbonitrile
CID 84586916
3-(butan-2-ylamino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508707
5,6-diethyl-3-(1-phenylethoxy)pyridazine-4-carbonitrile
CID 80505750
5,6-diethyl-3-(3-methylsulfanylbutylamino)pyridazine-4-carbonitrile
CID 115693754

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile (CID 80514725) is 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(SCC(C)CCl)c(C#N)c1CC.
What is the InChIKey of 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is VRIDPLOORLUODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-4-10-11(7-15)13(17-16-12(10)5-2)18-8-9(3)6-14/h9H,4-6,8H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile?
3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 283.83 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylpropyl)sulfanyl-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).