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56742-45-1 molecular structure
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6-tert-butyl-4-(methylamino)-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

ChemBase ID: 173901
Molecular Formular: C9H16N4OS
Molecular Mass: 228.31454
Monoisotopic Mass: 228.10448215
SMILES and InChIs

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

Cite this record

CBID:173901 http://www.chembase.cn/molecule-173901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-4-(methylamino)-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
IUPAC Traditional name
6-tert-butyl-4-(methylamino)-3-(methylsulfanyl)-1,2,4-triazin-5-one
Synonyms
6-(1,1-Dimethylethyl)-4-(methylamino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
6-tert-Butyl-4-(methylamino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
Metribuzin Methylamine
N-Methyl Metribuzin
CAS Number
56742-45-1
PubChem SID
164229811
PubChem CID
13375851

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M320295 external link Add to cart
PubChem 13375851 external link
Data Source Data ID Price
TRC
M320295 external link Add to cart Please log in.
Data Source Data ID
PubChem 13375851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1779656  LogD (pH = 7.4) 2.1847057 
Log P 2.1847925  Molar Refractivity 72.3253 cm3
Polarizability 23.782978 Å3 Polar Surface Area 57.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320295 external link
N-Methyl Metribuzin is an aminotriazinone and the methylamine analogue of the herbicide Metribuzin. N-Methyl Metribuzin shows inhibition of photosynthetic electron transport in chloroplasts.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Trebst, A. et al.: Zeitsch. Naturforsch. C J. Biosci., 30c, 499 (1975)
  • • Parlar, H. et al.: Chemosphere, 8, 797 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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