4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile

C13H12N4S — CID 123990633

IUPAC4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(C)/N=N/c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C13H12N4S/c1-9(2)16-17-13-15-12(8-18-13)11-5-3-10(7-14)4-6-11/h3-6,8-9H,1-2H3/b17-16+
InChIKeyOMFZCJGWZBIEBM-WUKNDPDISA-N
MW256.33 g/mol
LogP4.17
Rot. Bonds3

About 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123990633) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID123990633
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile
SMILESCC(C)/N=N/c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C13H12N4S/c1-9(2)16-17-13-15-12(8-18-13)11-5-3-10(7-14)4-6-11/h3-6,8-9H,1-2H3/b17-16+
InChIKeyOMFZCJGWZBIEBM-WUKNDPDISA-N
XLogP4.17
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
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4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
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CID 103597381
4-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]benzonitrile
CID 63152237
4-(2-piperidin-4-yl-1,3-thiazol-4-yl)benzonitrile
CID 62540016
4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
CID 61223904
4-[2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzonitrile
CID 71540248
4-[2-(4-cyanophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 166436069
4-[2-(2,2-dimethyl-5-oxopyrrol-1-yl)-1,3-thiazol-4-yl]benzonitrile
CID 24738626

Frequently Asked Questions

What is the IUPAC name of 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile (CID 123990633) is 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile is CC(C)/N=N/c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is OMFZCJGWZBIEBM-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12N4S/c1-9(2)16-17-13-15-12(8-18-13)11-5-3-10(7-14)4-6-11/h3-6,8-9H,1-2H3/b17-16+.
What are the key properties of 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 256.33 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(propan-2-yldiazenyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123990633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).