4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile

C18H15N3 — CID 45103913

IUPAC4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15N3/c1-14-3-2-4-17(9-14)18-11-20-13-21(18)12-16-7-5-15(10-19)6-8-16/h2-9,11,13H,12H2,1H3
InChIKeyPLRIEAPRLTXNAI-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.78
Rot. Bonds3

About 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile

4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 45103913) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID45103913
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile
SMILESCc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H15N3/c1-14-3-2-4-17(9-14)18-11-20-13-21(18)12-16-7-5-15(10-19)6-8-16/h2-9,11,13H,12H2,1H3
InChIKeyPLRIEAPRLTXNAI-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile (CID 45103913) is 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile is Cc1cccc(-c2cncn2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PLRIEAPRLTXNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-14-3-2-4-17(9-14)18-11-20-13-21(18)12-16-7-5-15(10-19)6-8-16/h2-9,11,13H,12H2,1H3.
What are the key properties of 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile?
4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylphenyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 45103913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).