4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile

C13H12ClN3S — CID 134010953

IUPAC4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
SMILESN#CCCCSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3S/c14-11-4-3-5-12(10-11)17-8-7-16-13(17)18-9-2-1-6-15/h3-5,7-8,10H,1-2,9H2
InChIKeyLQIFJOVGVVIIRR-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.92
Rot. Bonds5

About 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile

4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile (PubChem CID 134010953) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
PubChem CID134010953
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile
SMILESN#CCCCSc1nccn1-c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3S/c14-11-4-3-5-12(10-11)17-8-7-16-13(17)18-9-2-1-6-15/h3-5,7-8,10H,1-2,9H2
InChIKeyLQIFJOVGVVIIRR-UHFFFAOYSA-N
XLogP3.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-cyanoethyl)-N-ethylacetamide
CID 87018865
1-(3-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)imidazole
CID 47134933
4-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylbutanenitrile
CID 134042081
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82128973
2-(4-methylpentylsulfanyl)-1-(3-methylphenyl)imidazole
CID 129255839
1-(3-chlorophenyl)imidazole-2-carbonitrile
CID 84671921
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 29484884
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
4-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]pyridin-2-amine
CID 146128776
N,N-bis(2-cyanoethyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 46806811
N-tert-butyl-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17458683
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile (CID 134010953) is 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile is N#CCCCSc1nccn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile?
The InChIKey is LQIFJOVGVVIIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-11-4-3-5-12(10-11)17-8-7-16-13(17)18-9-2-1-6-15/h3-5,7-8,10H,1-2,9H2.
What are the key properties of 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile?
4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile has a molecular weight of 277.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylbutanenitrile is sourced from PubChem (CID 134010953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).