
 N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

 48 51  0  0  0  0  0  0  0  0999 V2000
    9.0655    2.7458   -0.7397 C   0  0  0  0  0
    8.6562    3.2969    0.6008 C   0  0  0  0  0
    7.3906    3.5874    0.9845 C   0  0  0  0  0
    7.2583    4.1123    2.4104 C   0  0  0  0  0
    8.2477    4.3305    3.2265 N   0  0  0  0  0
    9.4938    4.0297    2.7810 C   0  0  0  0  0
   10.6452    4.1397    3.4077 N   0  0  0  0  0
   11.5516    3.6842    2.4975 C   0  0  0  0  0
   11.0425    3.2977    1.3252 N   0  0  0  0  0
    9.7129    3.5166    1.5006 N   0  0  0  0  0
   12.9966    3.6153    2.7957 C   0  0  0  0  0
    5.8849    4.4537    2.9540 C   0  0  0  0  0
    6.1477    3.3836    0.1480 C   0  0  0  0  0
    5.6109    4.6818   -0.4600 C   0  0  0  0  0
    4.3563    4.4291   -1.2738 C   0  0  0  0  0
    3.8583    3.3182   -1.4145 O   0  0  0  0  0
    3.8274    5.5688   -1.8327 N   0  0  0  0  0
    2.5719    5.5225   -2.5507 C   0  0  0  0  0
    2.3273    6.7936   -3.3217 C   0  0  0  0  0
    2.3652    6.7849   -4.7260 C   0  0  0  0  0
    2.1311    7.9704   -5.3919 C   0  0  0  0  0
    1.8741    9.1412   -4.7200 C   0  0  0  0  0
    1.8320    9.1930   -3.3442 C   0  0  0  0  0
    2.0577    8.0049   -2.6406 C   0  0  0  0  0
    1.6737   10.1897   -5.5620 O   0  0  0  0  0
    1.8271    9.5423   -6.8427 C   0  0  0  0  0
    2.1214    8.1334   -6.7417 O   0  0  0  0  0
    8.2343    2.6097   -1.4340 H   0  0  0  0  0
    9.5484    1.7690   -0.6178 H   0  0  0  0  0
    9.7751    3.4225   -1.2295 H   0  0  0  0  0
   13.2256    4.1268    3.7358 H   0  0  0  0  0
   13.5802    4.0904    2.0012 H   0  0  0  0  0
   13.3180    2.5733    2.8880 H   0  0  0  0  0
    5.1326    3.7247    2.6533 H   0  0  0  0  0
    5.5988    5.4517    2.6129 H   0  0  0  0  0
    5.9116    4.4621    4.0490 H   0  0  0  0  0
    5.3739    2.8875    0.7436 H   0  0  0  0  0
    6.3377    2.6693   -0.6599 H   0  0  0  0  0
    6.3630    5.1378   -1.1119 H   0  0  0  0  0
    5.3581    5.4041    0.3247 H   0  0  0  0  0
    4.2076    6.4722   -1.5860 H   0  0  0  0  0
    1.7662    5.3660   -1.8238 H   0  0  0  0  0
    2.5752    4.6519   -3.2169 H   0  0  0  0  0
    2.5659    5.8765   -5.2848 H   0  0  0  0  0
    1.6250   10.1238   -2.8282 H   0  0  0  0  0
    2.0167    8.0209   -1.5530 H   0  0  0  0  0
    0.8988    9.6677   -7.4124 H   0  0  0  0  0
    2.6424   10.0318   -7.3876 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

>  <PubChem CID>
3236517

>  <Formula>
C19H21N5O3

>  <Molecular Weight>
367.409000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NC2=NC(=NN12)C)C)CCC(=O)NCC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CC1=C(C(=NC2=NC(=NN12)C)C)CCC(=O)NCC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C19H21N5O3/c1-11-15(12(2)24-19(21-11)22-13(3)23-24)5-7-18(25)20-9-14-4-6-16-17(8-14)27-10-26-16/h4,6,8H,5,7,9-10H2,1-3H3,(H,20,25)

>  <InChI Key>
AADMKFJZHGZUOL-UHFFFAOYSA-N

