4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile

C18H10Cl5N3S — CID 21402312

IUPAC4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cn2ccnc2)Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H10Cl5N3S/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(8-26-6-5-25-9-26)11-3-1-10(7-24)2-4-11/h1-6,9,12H,8H2
InChIKeyMYRVSDJFZPTADC-UHFFFAOYSA-N
MW477.63 g/mol
LogP7.56
Rot. Bonds5

About 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile

4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile (PubChem CID 21402312) has the molecular formula C18H10Cl5N3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile
PubChem CID21402312
Molecular FormulaC18H10Cl5N3S
Molecular Weight477.63 g/mol
Exact Mass474.90
IUPAC Name4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cn2ccnc2)Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H10Cl5N3S/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(8-26-6-5-25-9-26)11-3-1-10(7-24)2-4-11/h1-6,9,12H,8H2
InChIKeyMYRVSDJFZPTADC-UHFFFAOYSA-N
XLogP7.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylethyl]imidazole
CID 21402207
1-[2-(3,4-dichlorophenyl)-2-(3,4,5-trichlorophenyl)sulfanylethyl]imidazole
CID 21402409
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-[4-[(4-chlorophenyl)methylsulfanyl]phenyl]ethyl]imidazole
CID 21402330
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
CID 88823753
1-[2-[(4-chlorophenyl)methylsulfanyl]-2-(3,4-dichlorophenyl)ethyl]imidazole
CID 21402194
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]-2-(4-nitrophenyl)ethyl]imidazole
CID 21402271
nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole
CID 21423712
1-[2-(2,6-dichlorophenyl)sulfanylpropyl]imidazole
CID 71193176
(2-imidazol-1-yl-1-phenylethyl) methanedithioate
CID 21421121
4-(1-imidazol-1-ylbutyl)benzonitrile
CID 14514362
4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
CID 18779690
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521

Frequently Asked Questions

What is the IUPAC name of 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile?
The IUPAC name of 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile (CID 21402312) is 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile.
What is the SMILES notation for 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile?
The canonical SMILES for 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile is N#Cc1ccc(C(Cn2ccnc2)Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile?
The InChIKey is MYRVSDJFZPTADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl5N3S/c19-13-14(20)16(22)18(17(23)15(13)21)27-12(8-26-6-5-25-9-26)11-3-1-10(7-24)2-4-11/h1-6,9,12H,8H2.
What are the key properties of 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile?
4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile has a molecular weight of 477.63 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imidazol-1-yl-1-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]benzonitrile is sourced from PubChem (CID 21402312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).