tris(pyridin-2-yl)-1,2,4-triazine

• ChemBase ID: 85530
• Molecular Formular: C18H12N6
• Molecular Mass: 312.32808
• Monoisotopic Mass: 312.11234441
• SMILES: n1c(c(nnc1c1ncccc1)c1ncccc1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1nnc(c(n1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-17(14-8-2-5-11-20-14)23-24-18(22-16)15-9-3-6-12-21-15/h1-12H
• InChIKey: JGMBVEZRZJNYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(pyridin-2-yl)-1,2,4-triazine
• IUPAC Traditional name: tris(pyridin-2-yl)-1,2,4-triazine
• Synonyms: 3,5,6-tri(2-pyridyl)-1,2,4-triazine

Database IDs

• CAS Number: 1046-57-7
• MDL Number: MFCD00052061
• PubChem SID: 162072646
• PubChem CID: 473557

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8102381
• LogD (pH = 7.4): 2.8106108
• Log P: 2.8106155
• Molar Refractivity: 99.9384 cm^3
• Polarizability: 37.283844 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%