6-tert-butyl-4-[(2H3)methylamino]-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 173902
• Molecular Formular: C9H16N4OS
• Molecular Mass: 228.31454
• Monoisotopic Mass: 228.10448215
• SMILES: c1(nnc(c(=O)n1NC)C(C)(C)C)SC
• Canonical SMILES: CSc1nnc(c(=O)n1NC)C(C)(C)C
• InChI: InChI=1S/C9H16N4OS/c1-9(2,3)6-7(14)13(10-4)8(15-5)12-11-6/h10H,1-5H3
• InChIKey: JBFWXRSTOLHNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4-[(^2H₃)methylamino]-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-tert-butyl-4-[(^2H₃)methylamino]-3-(methylsulfanyl)-1,2,4-triazin-5-one
• Synonyms: 6-(1,1-Dimethylethyl)-4-[(methyl-d3)amino]-3-(methylthio)-1,2,4-triazin-5(4H)-one; 6-tert-Butyl-4-[(methyl-d3)amino]-3-(methylthio)-1,2,4-triazin-5(4H)-one; Metribuzin Methylamine-d3; N-Methyl Metribuzin-d3

Database IDs

• PubChem SID: 164229812
• PubChem CID: 71750433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1779656
• LogD (pH = 7.4): 2.1847057
• Log P: 2.1847925
• Molar Refractivity: 72.3253 cm^3
• Polarizability: 23.782934 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M320297

Labelled analogue of N-Methyl Metribuzin, an aminotriazinone and the methylamine analogue of the herbicide Metribuzin. N-Methyl Metribuzin shows inhibition of photosynthetic electron transport in chloroplasts.

REFERENCES

• Trebst, A. et al.: Zeitsch. Naturforsch. C J. Biosci., 30c, 499 (1975)
• Parlar, H. et al.: Chemosphere, 8, 797 (1975)