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

• ChemBase ID: 802893
• Molecular Formular: C5H3ClF3N3S
• Molecular Mass: 229.6106296
• Monoisotopic Mass: 228.96883045
• SMILES: n1nc(nc(c1C(F)(F)F)Cl)SC
• Canonical SMILES: CSc1nnc(c(n1)Cl)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3N3S/c1-13-4-10-3(6)2(11-12-4)5(7,8)9/h1H3
• InChIKey: HBELPKHMZBEOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196152-33-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4648893
• LogD (pH = 7.4): 2.4648893
• Log P: 2.4648893
• Molar Refractivity: 46.7583 cm^3
• Polarizability: 16.135212 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%