5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde

C9H9N5O2 — CID 59591250

IUPAC5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde
SMILESCOc1nc(C=O)nnc1-n1cnc(C)c1
InChIInChI=1S/C9H9N5O2/c1-6-3-14(5-10-6)8-9(16-2)11-7(4-15)12-13-8/h3-5H,1-2H3
InChIKeyCKUZZAVVQULBMY-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.19
Rot. Bonds3

About 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde

5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde (PubChem CID 59591250) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde
PubChem CID59591250
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde
SMILESCOc1nc(C=O)nnc1-n1cnc(C)c1
InChIInChI=1S/C9H9N5O2/c1-6-3-14(5-10-6)8-9(16-2)11-7(4-15)12-13-8/h3-5H,1-2H3
InChIKeyCKUZZAVVQULBMY-UHFFFAOYSA-N
XLogP0.19
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde?
The IUPAC name of 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde (CID 59591250) is 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde?
The canonical SMILES for 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde is COc1nc(C=O)nnc1-n1cnc(C)c1.
What is the InChIKey of 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde?
The InChIKey is CKUZZAVVQULBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-6-3-14(5-10-6)8-9(16-2)11-7(4-15)12-13-8/h3-5H,1-2H3.
What are the key properties of 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde?
5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde has a molecular weight of 219.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(4-methylimidazol-1-yl)-1,2,4-triazine-3-carbaldehyde is sourced from PubChem (CID 59591250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).