3-methyl-2-tritioimidazole-4-carbaldehyde

C5H6N2O — CID 59037607

IUPAC3-methyl-2-tritioimidazole-4-carbaldehyde
SMILES[3H]c1ncc(C=O)n1C
InChIInChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3/i4T
InChIKeyBNYKZFOZWZMEJD-IBTRZKOZSA-N
MW112.12 g/mol
LogP0.23
Rot. Bonds1

About 3-methyl-2-tritioimidazole-4-carbaldehyde

3-methyl-2-tritioimidazole-4-carbaldehyde (PubChem CID 59037607) has the molecular formula C5H6N2O and a molecular weight of 112.12 g/mol. Its IUPAC name is 3-methyl-2-tritioimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-tritioimidazole-4-carbaldehyde
PubChem CID59037607
Molecular FormulaC5H6N2O
Molecular Weight112.12 g/mol
Exact Mass112.06
IUPAC Name3-methyl-2-tritioimidazole-4-carbaldehyde
SMILES[3H]c1ncc(C=O)n1C
InChIInChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3/i4T
InChIKeyBNYKZFOZWZMEJD-IBTRZKOZSA-N
XLogP0.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-tritioimidazole-4-carbaldehyde?
The IUPAC name of 3-methyl-2-tritioimidazole-4-carbaldehyde (CID 59037607) is 3-methyl-2-tritioimidazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-2-tritioimidazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-2-tritioimidazole-4-carbaldehyde is [3H]c1ncc(C=O)n1C.
What is the InChIKey of 3-methyl-2-tritioimidazole-4-carbaldehyde?
The InChIKey is BNYKZFOZWZMEJD-IBTRZKOZSA-N. The full InChI is InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3/i4T.
What are the key properties of 3-methyl-2-tritioimidazole-4-carbaldehyde?
3-methyl-2-tritioimidazole-4-carbaldehyde has a molecular weight of 112.12 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-tritioimidazole-4-carbaldehyde is sourced from PubChem (CID 59037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).