5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile

C12H11N3O2S — CID 116879916

IUPAC5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-c2cnc(C#N)[nH]2)cc1
InChIInChI=1S/C12H11N3O2S/c1-2-18(16,17)10-5-3-9(4-6-10)11-8-14-12(7-13)15-11/h3-6,8H,2H2,1H3,(H,14,15)
InChIKeyMFNXRMINLIFKCB-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.74
Rot. Bonds3

About 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile

5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile (PubChem CID 116879916) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile
PubChem CID116879916
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile
SMILESCCS(=O)(=O)c1ccc(-c2cnc(C#N)[nH]2)cc1
InChIInChI=1S/C12H11N3O2S/c1-2-18(16,17)10-5-3-9(4-6-10)11-8-14-12(7-13)15-11/h3-6,8H,2H2,1H3,(H,14,15)
InChIKeyMFNXRMINLIFKCB-UHFFFAOYSA-N
XLogP1.74
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile (CID 116879916) is 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile is CCS(=O)(=O)c1ccc(-c2cnc(C#N)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile?
The InChIKey is MFNXRMINLIFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-2-18(16,17)10-5-3-9(4-6-10)11-8-14-12(7-13)15-11/h3-6,8H,2H2,1H3,(H,14,15).
What are the key properties of 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile?
5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile has a molecular weight of 261.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 116879916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).