Mrv1572004191601172D          

 20 21  0  0  0  0            999 V2000
    0.2372    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    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
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   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
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    1.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.3151    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
    1.5541    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 P   0  0  0  0  0  0  0  0  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
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004326

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)P(=O)(N(C)C)N1NC(=NC1=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)

> <INCHI_KEY>
BABJTMNVJXLAEX-UHFFFAOYSA-N

> <FORMULA>
C12H19N6OP

> <MOLECULAR_WEIGHT>
294.299

> <EXACT_MASS>
294.135796254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.76801111075104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(dimethylamino)(5-imino-3-phenyl-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphoryl]dimethylamine

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.1498232216666669

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.921604063606047

> <JCHEM_PKA_STRONGEST_BASIC>
0.9860982186121109

> <JCHEM_POLAR_SURFACE_AREA>
75.03

> <JCHEM_REFRACTIVITY>
100.86789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[dimethylamino(5-imino-3-phenyl-2H-1,2,4-triazol-1-yl)phosphoryl]dimethylamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triamiphos

> <CAS>
1031-47-6

$$$$