5-(trideuteriomethyl)-1H-imidazole

C4H6N2 — CID 71750394

IUPAC5-(trideuteriomethyl)-1H-imidazole
SMILES[2H]C([2H])([2H])c1cnc[nH]1
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i1D3
InChIKeyXLSZMDLNRCVEIJ-FIBGUPNXSA-N
MW85.12 g/mol
LogP0.72
Rot. Bonds1

About 5-(trideuteriomethyl)-1H-imidazole

5-(trideuteriomethyl)-1H-imidazole (PubChem CID 71750394) has the molecular formula C4H6N2 and a molecular weight of 85.12 g/mol. Its IUPAC name is 5-(trideuteriomethyl)-1H-imidazole.

Molecular Properties

Compound Name5-(trideuteriomethyl)-1H-imidazole
PubChem CID71750394
Molecular FormulaC4H6N2
Molecular Weight85.12 g/mol
Exact Mass85.07
IUPAC Name5-(trideuteriomethyl)-1H-imidazole
SMILES[2H]C([2H])([2H])c1cnc[nH]1
InChIInChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i1D3
InChIKeyXLSZMDLNRCVEIJ-FIBGUPNXSA-N
XLogP0.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(trideuteriomethyl)-1H-imidazole?
The IUPAC name of 5-(trideuteriomethyl)-1H-imidazole (CID 71750394) is 5-(trideuteriomethyl)-1H-imidazole.
What is the SMILES notation for 5-(trideuteriomethyl)-1H-imidazole?
The canonical SMILES for 5-(trideuteriomethyl)-1H-imidazole is [2H]C([2H])([2H])c1cnc[nH]1.
What is the InChIKey of 5-(trideuteriomethyl)-1H-imidazole?
The InChIKey is XLSZMDLNRCVEIJ-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)/i1D3.
What are the key properties of 5-(trideuteriomethyl)-1H-imidazole?
5-(trideuteriomethyl)-1H-imidazole has a molecular weight of 85.12 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trideuteriomethyl)-1H-imidazole is sourced from PubChem (CID 71750394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).