2,4,5-trideuterio-1-(trideuteriomethyl)imidazole

C4H6N2 — CID 11343986

IUPAC2,4,5-trideuterio-1-(trideuteriomethyl)imidazole
SMILES[2H]c1nc([2H])n(C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/i1D3,2D,3D,4D
InChIKeyMCTWTZJPVLRJOU-RLTMCGQMSA-N
MW88.14 g/mol
LogP0.42
Rot. Bonds1

About 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole

2,4,5-trideuterio-1-(trideuteriomethyl)imidazole (PubChem CID 11343986) has the molecular formula C4H6N2 and a molecular weight of 88.14 g/mol. Its IUPAC name is 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole.

Molecular Properties

Compound Name2,4,5-trideuterio-1-(trideuteriomethyl)imidazole
PubChem CID11343986
Molecular FormulaC4H6N2
Molecular Weight88.14 g/mol
Exact Mass88.09
IUPAC Name2,4,5-trideuterio-1-(trideuteriomethyl)imidazole
SMILES[2H]c1nc([2H])n(C([2H])([2H])[2H])c1[2H]
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/i1D3,2D,3D,4D
InChIKeyMCTWTZJPVLRJOU-RLTMCGQMSA-N
XLogP0.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.14
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole?
The IUPAC name of 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole (CID 11343986) is 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole.
What is the SMILES notation for 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole?
The canonical SMILES for 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole is [2H]c1nc([2H])n(C([2H])([2H])[2H])c1[2H].
What is the InChIKey of 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole?
The InChIKey is MCTWTZJPVLRJOU-RLTMCGQMSA-N. The full InChI is InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/i1D3,2D,3D,4D.
What are the key properties of 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole?
2,4,5-trideuterio-1-(trideuteriomethyl)imidazole has a molecular weight of 88.14 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trideuterio-1-(trideuteriomethyl)imidazole is sourced from PubChem (CID 11343986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).