3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

C13H14N4S2 — CID 84599647

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCc1nc(CSc2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C13H14N4S2/c1-4-12-15-10(6-18-12)7-19-13-11(5-14)8(2)9(3)16-17-13/h6H,4,7H2,1-3H3
InChIKeyXTCHDERGTOILJU-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.28
Rot. Bonds4

About 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile

3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 84599647) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID84599647
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCCc1nc(CSc2nnc(C)c(C)c2C#N)cs1
InChIInChI=1S/C13H14N4S2/c1-4-12-15-10(6-18-12)7-19-13-11(5-14)8(2)9(3)16-17-13/h6H,4,7H2,1-3H3
InChIKeyXTCHDERGTOILJU-UHFFFAOYSA-N
XLogP3.28
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile (CID 84599647) is 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is CCc1nc(CSc2nnc(C)c(C)c2C#N)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is XTCHDERGTOILJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c1-4-12-15-10(6-18-12)7-19-13-11(5-14)8(2)9(3)16-17-13/h6H,4,7H2,1-3H3.
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 290.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 84599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).