
 SMR000092165

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.6959    7.6408   -4.7385 C   0  0  0  0  0
    3.5775    6.4771   -4.3218 C   0  0  0  0  0
    4.9397    6.8954   -4.4142 O   0  0  0  0  0
    5.8715    6.0147   -3.9359 C   0  0  0  0  0
    7.1036    6.5767   -3.5960 C   0  0  0  0  0
    8.1363    5.7770   -3.0968 C   0  0  0  0  0
    7.9572    4.3957   -2.9361 C   0  0  0  0  0
    6.7229    3.8376   -3.3054 C   0  0  0  0  0
    5.6904    4.6401   -3.8026 C   0  0  0  0  0
    9.0587    3.5022   -2.3982 C   0  0  0  0  0
    9.4405    3.8521   -0.9465 C   0  0  0  0  0
   10.6082    2.9730   -0.4503 C   0  0  0  0  0
   11.6059    2.8026   -1.5026 N   0  0  0  0  0
   11.3998    3.0935   -2.8255 C   0  0  0  0  0
   12.4733    2.7857   -3.5053 N   0  0  0  0  0
   13.3310    2.3347   -2.5359 C   0  0  0  0  0
   12.8524    2.3397   -1.2880 N   0  0  0  0  0
   10.2338    3.6161   -3.2524 N   0  0  0  0  0
   10.1181    1.6401    0.1247 C   0  0  0  0  0
    9.9299    0.5179   -0.7088 C   0  0  0  0  0
    9.4738   -0.6981   -0.1983 C   0  0  0  0  0
    9.1925   -0.8206    1.1555 C   0  0  0  0  0
    9.3614    0.2747    1.9994 C   0  0  0  0  0
    9.8132    1.5099    1.5020 C   0  0  0  0  0
    9.9849    2.6476    2.4745 C   0  0  0  0  0
    1.6379    7.3835   -4.6337 H   0  0  0  0  0
    2.8894    7.9132   -5.7810 H   0  0  0  0  0
    2.9082    8.5272   -4.1314 H   0  0  0  0  0
    3.3873    5.6354   -4.9956 H   0  0  0  0  0
    3.3379    6.1944   -3.2898 H   0  0  0  0  0
    7.2592    7.6457   -3.7170 H   0  0  0  0  0
    9.0882    6.2419   -2.8465 H   0  0  0  0  0
    6.5542    2.7657   -3.2183 H   0  0  0  0  0
    4.7635    4.1569   -4.0923 H   0  0  0  0  0
    8.7074    2.4640   -2.4369 H   0  0  0  0  0
    8.5684    3.7724   -0.2861 H   0  0  0  0  0
    9.7679    4.9007   -0.8991 H   0  0  0  0  0
   11.1436    3.5245    0.3318 H   0  0  0  0  0
   14.3358    1.9939   -2.7505 H   0  0  0  0  0
   10.0610    3.5985   -4.2545 H   0  0  0  0  0
   10.1564    0.5631   -1.7727 H   0  0  0  0  0
    9.3518   -1.5528   -0.8589 H   0  0  0  0  0
    8.8498   -1.7700    1.5578 H   0  0  0  0  0
    9.1426    0.1549    3.0589 H   0  0  0  0  0
   11.0428    2.9117    2.5662 H   0  0  0  0  0
    9.6245    2.3810    3.4743 H   0  0  0  0  0
    9.4125    3.5210    2.1479 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 38  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
SMR000092165

>  <PubChem CID>
3823313

>  <Formula>
C20H22N4O

>  <Molecular Weight>
334.423000

>  <IUPAC Name>
5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=CC=CC=C4C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C2CC(N3C(=NC=N3)N2)C4=CC=CC=C4C

>  <InChI Std. ID>
InChI=1S/C20H22N4O/c1-3-25-16-10-8-15(9-11-16)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)

>  <InChI Key>
ABPWFENKLHEUGN-UHFFFAOYSA-N

