5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile

C15H15N3S — CID 80501855

IUPAC5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2ccccc2)c(C#N)c1CC
InChIInChI=1S/C15H15N3S/c1-3-12-13(10-16)15(18-17-14(12)4-2)19-11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyNEJRWKSOSZMJTO-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.62
Rot. Bonds4

About 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile

5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile (PubChem CID 80501855) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile
PubChem CID80501855
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile
SMILESCCc1nnc(Sc2ccccc2)c(C#N)c1CC
InChIInChI=1S/C15H15N3S/c1-3-12-13(10-16)15(18-17-14(12)4-2)19-11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChIKeyNEJRWKSOSZMJTO-UHFFFAOYSA-N
XLogP3.62
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile (CID 80501855) is 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile is CCc1nnc(Sc2ccccc2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile?
The InChIKey is NEJRWKSOSZMJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-3-12-13(10-16)15(18-17-14(12)4-2)19-11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3.
What are the key properties of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile?
5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 80501855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).