3-methyl-1,2,4-triazine

• ChemBase ID: 804518
• Molecular Formular: C4H5N3
• Molecular Mass: 95.1026
• Monoisotopic Mass: 95.04834718
• SMILES: n1nc(ncc1)C
• Canonical SMILES: Cc1nccnn1
• InChI: InChI=1S/C4H5N3/c1-4-5-2-3-6-7-4/h2-3H,1H3
• InChIKey: RQAQLPFCVVKMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-triazine
• IUPAC Traditional name: 1,2,4-triazine, 3-methyl-
• Synonyms: 3-METHYL-1,2,4-TRIAZINE

Database IDs

• CAS Number: 24108-33-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.58090293
• LogD (pH = 7.4): -0.580897
• Log P: -0.58089685
• Molar Refractivity: 27.21 cm^3
• Polarizability: 9.439832 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%