5-aminotriazine-4-carbaldehyde

C4H4N4O — CID 87427990

IUPAC5-aminotriazine-4-carbaldehyde
SMILESNc1cnnnc1C=O
InChIInChI=1S/C4H4N4O/c5-3-1-6-8-7-4(3)2-9/h1-2H,(H2,5,8)
InChIKeyXOGJBKWFLRETGW-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.73
Rot. Bonds1

About 5-aminotriazine-4-carbaldehyde

5-aminotriazine-4-carbaldehyde (PubChem CID 87427990) has the molecular formula C4H4N4O and a molecular weight of 124.10 g/mol. Its IUPAC name is 5-aminotriazine-4-carbaldehyde.

Molecular Properties

Compound Name5-aminotriazine-4-carbaldehyde
PubChem CID87427990
Molecular FormulaC4H4N4O
Molecular Weight124.10 g/mol
Exact Mass124.04
IUPAC Name5-aminotriazine-4-carbaldehyde
SMILESNc1cnnnc1C=O
InChIInChI=1S/C4H4N4O/c5-3-1-6-8-7-4(3)2-9/h1-2H,(H2,5,8)
InChIKeyXOGJBKWFLRETGW-UHFFFAOYSA-N
XLogP-0.73
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-aminotriazine-4-carbaldehyde?
The IUPAC name of 5-aminotriazine-4-carbaldehyde (CID 87427990) is 5-aminotriazine-4-carbaldehyde.
What is the SMILES notation for 5-aminotriazine-4-carbaldehyde?
The canonical SMILES for 5-aminotriazine-4-carbaldehyde is Nc1cnnnc1C=O.
What is the InChIKey of 5-aminotriazine-4-carbaldehyde?
The InChIKey is XOGJBKWFLRETGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O/c5-3-1-6-8-7-4(3)2-9/h1-2H,(H2,5,8).
What are the key properties of 5-aminotriazine-4-carbaldehyde?
5-aminotriazine-4-carbaldehyde has a molecular weight of 124.10 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminotriazine-4-carbaldehyde is sourced from PubChem (CID 87427990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).