1,3,5-triazine-2-carbaldehyde

• ChemBase ID: 802369
• Molecular Formular: C4H3N3O
• Molecular Mass: 109.08612
• Monoisotopic Mass: 109.02761173
• SMILES: n1c(ncnc1)C=O
• Canonical SMILES: O=Cc1ncncn1
• InChI: InChI=1S/C4H3N3O/c8-1-4-6-2-5-3-7-4/h1-3H
• InChIKey: XBCQFRJIPGEXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2-carbaldehyde
• IUPAC Traditional name: 1,3,5-triazine-2-carbaldehyde
• Synonyms: 1,3,5-TRIAZINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5100481
• LogD (pH = 7.4): 0.5100481
• Log P: 0.5100481
• Molar Refractivity: 28.7533 cm^3
• Polarizability: 9.649226 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%