Mrv0541 09271209222D          
 
 14 14  0  0  0  0            999 V2000
   16.4093   -9.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4093  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1292  -10.8841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8406  -10.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8406   -9.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1292   -9.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956  -10.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5549  -10.8836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6956   -9.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6960   -8.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9815   -9.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9546   -8.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1313  -11.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861  -10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  4  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  9  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  6  1  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3882

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

> <INCHI_KEY>
FOXFZRUHNHCZPX-UHFFFAOYSA-N

> <FORMULA>
C8H14N4OS

> <MOLECULAR_WEIGHT>
214.288

> <EXACT_MASS>
214.08883178

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.075148125559558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-6-tert-butyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.9611163420000006

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.458855016284137

> <JCHEM_POLAR_SURFACE_AREA>
71.05

> <JCHEM_REFRACTIVITY>
57.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sencor

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3882

> <NAME>
Metribuzin

> <CAS>
21087-64-9

> <SYNONYMS>
3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5-one; 4-Amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one; 4-Amino-6-(2-methyl-2-propanyl)-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one; 4-Amino-6-tert-butyl-3-(methylthio)-as-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-methylsulfanyl-4H-[1,2,4]triazin-5-one; 4-Amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-methylthio-as-triazin-5-one; 4-Amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one; Sencor; Sencoral; Sencorer; Sencorex L.F.; Sengoral

> <TYPES>
Organic Compound; Pesticide; Ether; Herbicide; Synthetic Compound

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