Mrv1572004191601252D          

 20 21  0  0  0  0            999 V2000
    5.1156    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    4.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.9402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004522

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
AMFGTOFWMRQMEM-UHFFFAOYSA-N

> <FORMULA>
C12H16N3O3PS

> <MOLECULAR_WEIGHT>
313.31

> <EXACT_MASS>
313.064999559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97413208329121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.4533071743333332

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0897591361634937

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
82.8463

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazophos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triazofos

> <CAS>
24017-47-8

> <SYNONYMS>
O,O-diethyl O-1-phenyl-1H-1,2,4-triazol-3-yl phosphorothioate; Triazophos

$$$$