3-methyl-1,2,4-benzotriazine

• ChemBase ID: 795837
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c12nnc(nc1cccc2)C
• Canonical SMILES: Cc1nnc2c(n1)cccc2
• InChI: InChI=1S/C8H7N3/c1-6-9-7-4-2-3-5-8(7)11-10-6/h2-5H,1H3
• InChIKey: JUYHCYCLQJYTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-benzotriazine
• IUPAC Traditional name: 3-methyl-1,2,4-benzotriazine
• Synonyms: 3-Methylbenzo[1,2,4]triazine

Database IDs

• CAS Number: 6299-94-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1941742
• LogD (pH = 7.4): 1.194199
• Log P: 1.1941992
• Molar Refractivity: 42.9162 cm^3
• Polarizability: 16.961763 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%