4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile

C19H14Cl2N4 — CID 102053842

IUPAC4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CN(Cc3ccc(C#N)cc3)C(Cl)=C2Cl)cc1
InChIInChI=1S/C19H14Cl2N4/c20-18-19(21)25(12-17-7-3-15(10-23)4-8-17)13-24(18)11-16-5-1-14(9-22)2-6-16/h1-8H,11-13H2
InChIKeyJIJDVQYFTRGBLC-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.31
Rot. Bonds4

About 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile

4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile (PubChem CID 102053842) has the molecular formula C19H14Cl2N4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile
PubChem CID102053842
Molecular FormulaC19H14Cl2N4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Name4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CN(Cc3ccc(C#N)cc3)C(Cl)=C2Cl)cc1
InChIInChI=1S/C19H14Cl2N4/c20-18-19(21)25(12-17-7-3-15(10-23)4-8-17)13-24(18)11-16-5-1-14(9-22)2-6-16/h1-8H,11-13H2
InChIKeyJIJDVQYFTRGBLC-UHFFFAOYSA-N
XLogP4.31
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 7952243
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
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4-[(3-amino-2-oxopiperidin-1-yl)methyl]benzonitrile
CID 11195559
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4-[(1,1-dimethyl-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 131976859
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
4-[(3-butyl-2H-imidazol-1-yl)methyl]benzonitrile
CID 54174955
4-[(2,6-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 63911420
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile (CID 102053842) is 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CN(Cc3ccc(C#N)cc3)C(Cl)=C2Cl)cc1.
What is the InChIKey of 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile?
The InChIKey is JIJDVQYFTRGBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4/c20-18-19(21)25(12-17-7-3-15(10-23)4-8-17)13-24(18)11-16-5-1-14(9-22)2-6-16/h1-8H,11-13H2.
What are the key properties of 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile?
4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile has a molecular weight of 369.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dichloro-3-[(4-cyanophenyl)methyl]-2H-imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 102053842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).