6-chloro-1,2,4-triazine-5-carbaldehyde

• ChemBase ID: 801514
• Molecular Formular: C4H2ClN3O
• Molecular Mass: 143.53118
• Monoisotopic Mass: 142.98863938
• SMILES: n1ncnc(c1Cl)C=O
• Canonical SMILES: O=Cc1ncnnc1Cl
• InChI: InChI=1S/C4H2ClN3O/c5-4-3(1-9)6-2-7-8-4/h1-2H
• InChIKey: NTSFBDVJMMDBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,4-triazine-5-carbaldehyde
• IUPAC Traditional name: 6-chloro-1,2,4-triazine-5-carbaldehyde
• Synonyms: 6-CHLORO-1,2,4-TRIAZINE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2812328
• LogD (pH = 7.4): 0.2812328
• Log P: 0.2812328
• Molar Refractivity: 34.6505 cm^3
• Polarizability: 11.724915 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%