3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane

C21H24N4 — CID 143794032

IUPAC3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane
SMILESCCCCC.Cc1ncccc1-c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C16H12N4.C5H12/c1-11-14(6-3-7-18-11)16-19-10-15(20-16)13-5-2-4-12(8-13)9-17;1-3-5-4-2/h2-8,10H,1H3,(H,19,20);3-5H2,1-2H3
InChIKeyWCWRGXCJOOPHBD-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.52
Rot. Bonds4

About 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane

3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane (PubChem CID 143794032) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane.

Molecular Properties

Compound Name3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane
PubChem CID143794032
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane
SMILESCCCCC.Cc1ncccc1-c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C16H12N4.C5H12/c1-11-14(6-3-7-18-11)16-19-10-15(20-16)13-5-2-4-12(8-13)9-17;1-3-5-4-2/h2-8,10H,1H3,(H,19,20);3-5H2,1-2H3
InChIKeyWCWRGXCJOOPHBD-UHFFFAOYSA-N
XLogP5.52
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane?
The IUPAC name of 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane (CID 143794032) is 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane.
What is the SMILES notation for 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane?
The canonical SMILES for 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane is CCCCC.Cc1ncccc1-c1ncc(-c2cccc(C#N)c2)[nH]1.
What is the InChIKey of 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane?
The InChIKey is WCWRGXCJOOPHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4.C5H12/c1-11-14(6-3-7-18-11)16-19-10-15(20-16)13-5-2-4-12(8-13)9-17;1-3-5-4-2/h2-8,10H,1H3,(H,19,20);3-5H2,1-2H3.
What are the key properties of 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane?
3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane has a molecular weight of 332.45 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-3-pyridinyl)-1H-imidazol-5-yl]benzonitrile;pentane is sourced from PubChem (CID 143794032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).