1,2,4-triazine-6-carbaldehyde

C4H3N3O — CID 23130211

IUPAC1,2,4-triazine-6-carbaldehyde
SMILESO=Cc1cncnn1
InChIInChI=1S/C4H3N3O/c8-2-4-1-5-3-6-7-4/h1-3H
InChIKeyCPLFNBJFVSTAFZ-UHFFFAOYSA-N
MW109.09 g/mol
LogP-0.32
Rot. Bonds1

About 1,2,4-triazine-6-carbaldehyde

1,2,4-triazine-6-carbaldehyde (PubChem CID 23130211) has the molecular formula C4H3N3O and a molecular weight of 109.09 g/mol. Its IUPAC name is 1,2,4-triazine-6-carbaldehyde.

Molecular Properties

Compound Name1,2,4-triazine-6-carbaldehyde
PubChem CID23130211
Molecular FormulaC4H3N3O
Molecular Weight109.09 g/mol
Exact Mass109.03
IUPAC Name1,2,4-triazine-6-carbaldehyde
SMILESO=Cc1cncnn1
InChIInChI=1S/C4H3N3O/c8-2-4-1-5-3-6-7-4/h1-3H
InChIKeyCPLFNBJFVSTAFZ-UHFFFAOYSA-N
XLogP-0.32
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.09
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazine-6-carbaldehyde?
The IUPAC name of 1,2,4-triazine-6-carbaldehyde (CID 23130211) is 1,2,4-triazine-6-carbaldehyde.
What is the SMILES notation for 1,2,4-triazine-6-carbaldehyde?
The canonical SMILES for 1,2,4-triazine-6-carbaldehyde is O=Cc1cncnn1.
What is the InChIKey of 1,2,4-triazine-6-carbaldehyde?
The InChIKey is CPLFNBJFVSTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O/c8-2-4-1-5-3-6-7-4/h1-3H.
What are the key properties of 1,2,4-triazine-6-carbaldehyde?
1,2,4-triazine-6-carbaldehyde has a molecular weight of 109.09 g/mol, XLogP of -0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazine-6-carbaldehyde is sourced from PubChem (CID 23130211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).