3,5-dichloro-1,2,4-triazine-6-carbaldehyde

• ChemBase ID: 801504
• Molecular Formular: C4HCl2N3O
• Molecular Mass: 177.97624
• Monoisotopic Mass: 176.94966703
• SMILES: n1nc(nc(c1C=O)Cl)Cl
• Canonical SMILES: O=Cc1nnc(nc1Cl)Cl
• InChI: InChI=1S/C4HCl2N3O/c5-3-2(1-10)8-9-4(6)7-3/h1H
• InChIKey: YOCALONVALLEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1,2,4-triazine-6-carbaldehyde
• IUPAC Traditional name: 3,5-dichloro-1,2,4-triazine-6-carbaldehyde
• Synonyms: 3,5-DICHLORO-1,2,4-TRIAZINE-6-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1897832
• LogD (pH = 7.4): 1.1897832
• Log P: 1.1897832
• Molar Refractivity: 40.1491 cm^3
• Polarizability: 13.838474 Å^3
• Polar Surface Area: 55.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%