3-chloro-6-phenyl-1,2,4-triazine

• ChemBase ID: 799455
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: n1nc(ncc1c1ccccc1)Cl
• Canonical SMILES: Clc1ncc(nn1)c1ccccc1
• InChI: InChI=1S/C9H6ClN3/c10-9-11-6-8(12-13-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: POSVMUJKVDQWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-phenyl-1,2,4-triazine
• IUPAC Traditional name: 3-chloro-6-phenyl-1,2,4-triazine
• Synonyms: 3-chloro-6-phenyl-1,2,4-triazine

Database IDs

• CAS Number: 73214-24-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0115914
• LogD (pH = 7.4): 2.0115914
• Log P: 2.0115914
• Molar Refractivity: 52.8484 cm^3
• Polarizability: 20.62128 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%