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

• ChemBase ID: 802894
• Molecular Formular: C10H8ClN3S
• Molecular Mass: 237.70862
• Monoisotopic Mass: 237.01274595
• SMILES: n1nc(nc(c1c1ccccc1)Cl)SC
• Canonical SMILES: CSc1nnc(c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C10H8ClN3S/c1-15-10-12-9(11)8(13-14-10)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: MFZXIHFXFSBIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(methylsulfanyl)-6-phenyl-1,2,4-triazine
• IUPAC Traditional name: 5-chloro-3-(methylsulfanyl)-6-phenyl-1,2,4-triazine
• Synonyms: 5-CHLORO-3-(METHYLTHIO)-6-PHENYL-1,2,4-TRIAZINE

Database IDs

• CAS Number: 109307-01-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.234266
• LogD (pH = 7.4): 3.2342663
• Log P: 3.2342663
• Molar Refractivity: 65.9208 cm^3
• Polarizability: 25.48975 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%