Mrv0541 08291403432D          

 18 18  0  0  0  0            999 V2000
    2.9322    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4517

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=NN(C(C)C)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

> <INCHI_KEY>
XRHGWAGWAHHFLF-UHFFFAOYSA-N

> <FORMULA>
C9H17ClN3O3PS

> <MOLECULAR_WEIGHT>
313.741

> <EXACT_MASS>
313.041676334

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.879387553527316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.482746033333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0780026458900367

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
87.58130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-5-chloro-1-isopropyl-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4517

> <NAME>
Isazofos

> <CAS>
42509-80-8

> <SYNONYMS>
O-5-chloro-1-isopropyl-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate, O-[5-chloro-1-(1-methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl phosphorothioate; Phosphorothioic acid,esters,O-[5-chloro-1-(1- methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound

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