5,6-dimethyl-3-(methylsulfanyl)-1,2,4-triazine

• ChemBase ID: 65309
• Molecular Formular: C6H9N3S
• Molecular Mass: 155.22076
• Monoisotopic Mass: 155.0517183
• SMILES: c1(nnc(nc1C)SC)C
• Canonical SMILES: CSc1nnc(c(n1)C)C
• InChI: InChI=1S/C6H9N3S/c1-4-5(2)8-9-6(7-4)10-3/h1-3H3
• InChIKey: YMBMXBOUDJKXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(methylsulfanyl)-1,2,4-triazine
• IUPAC Traditional name: 5,6-dimethyl-3-(methylsulfanyl)-1,2,4-triazine
• Synonyms: 5,6-Dimethyl-3-(methylthio)-1,2,4-triazine

Database IDs

• CAS Number: 7275-70-9
• MDL Number: MFCD01678961
• PubChem SID: 162031048
• PubChem CID: 202006

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6396812
• LogD (pH = 7.4): 0.63970864
• Log P: 0.639709
• Molar Refractivity: 44.4735 cm^3
• Polarizability: 16.115726 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%