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

• ChemBase ID: 801506
• Molecular Formular: C4H3Cl2N3
• Molecular Mass: 163.99272
• Monoisotopic Mass: 162.97040247
• SMILES: n1nc(nc(c1Cl)C)Cl
• Canonical SMILES: Clc1nnc(c(n1)C)Cl
• InChI: InChI=1S/C4H3Cl2N3/c1-2-3(5)8-9-4(6)7-2/h1H3
• InChIKey: BHFPRKFRNIWENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132434-82-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9341079
• LogD (pH = 7.4): 0.9341079
• Log P: 0.9341079
• Molar Refractivity: 38.5418 cm^3
• Polarizability: 13.57553 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%