
 Triazoledione

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.1394    1.1243    0.1164 C   0  0  0  0  0
   -1.2840    0.7870    0.6191 C   0  0  0  0  0
   -1.7396   -0.5119    0.0696 N   0  0  0  0  0
   -0.7659   -1.6091    0.2397 C   0  0  0  0  0
    0.6423   -1.1820   -0.2463 C   0  0  0  0  0
    1.1595    0.0735    0.3590 N   0  0  0  0  0
    1.4711   -0.1193    1.7856 C   0  0  0  0  0
    2.1571    1.0959    2.4169 C   0  0  0  0  0
    2.4870    0.8366    3.8889 C   0  0  0  0  0
    3.0646    1.9922    4.5408 N   0  0  0  0  0
    2.3189    3.1077    4.9573 C   0  0  0  0  0
    1.1372    3.1136    5.2761 O   0  0  0  0  0
    3.1588    4.1975    4.8911 N   0  0  0  0  0
    4.3815    3.8076    4.4002 C   0  0  0  0  0
    5.3998    4.4735    4.3014 O   0  0  0  0  0
    4.2861    2.4597    4.0535 N   0  0  0  0  0
    2.8448    5.5209    5.3928 C   0  0  0  0  0
    3.0437    5.6097    6.9088 C   0  0  0  0  0
    4.4435    5.5474    7.1886 O   0  0  0  0  0
    4.8246    5.6764    8.4939 C   0  0  0  0  0
    6.1747    5.9831    8.6823 C   0  0  0  0  0
    6.6961    6.1358    9.9678 C   0  0  0  0  0
    5.8688    5.9672   11.0754 C   0  0  0  0  0
    4.5243    5.6458   10.8944 C   0  0  0  0  0
    4.0010    5.5011    9.6057 C   0  0  0  0  0
   -3.0858   -0.7779    0.3683 C   0  0  0  0  0
   -4.0826   -0.0167   -0.2639 C   0  0  0  0  0
   -5.4349   -0.2349    0.0022 C   0  0  0  0  0
   -5.8267   -1.2128    0.9098 C   0  0  0  0  0
   -4.8561   -1.9797    1.5475 C   0  0  0  0  0
   -3.5003   -1.7662    1.2732 C   0  0  0  0  0
   -6.6280    0.7117   -0.8001 Cl  0  0  0  0  0
    0.0900    1.2932   -0.9682 H   0  0  0  0  0
    0.4587    2.0854    0.5314 H   0  0  0  0  0
   -1.9486    1.6014    0.3068 H   0  0  0  0  0
   -1.2990    0.7559    1.7161 H   0  0  0  0  0
   -0.6997   -1.9176    1.2891 H   0  0  0  0  0
   -1.0843   -2.4781   -0.3492 H   0  0  0  0  0
    1.3535   -1.9995   -0.0761 H   0  0  0  0  0
    0.6102   -1.0425   -1.3355 H   0  0  0  0  0
    2.1609   -0.9689    1.8765 H   0  0  0  0  0
    0.5808   -0.3775    2.3693 H   0  0  0  0  0
    1.5169    1.9821    2.3575 H   0  0  0  0  0
    3.0753    1.3281    1.8630 H   0  0  0  0  0
    3.1892    0.0022    3.9933 H   0  0  0  0  0
    1.5698    0.5759    4.4303 H   0  0  0  0  0
    5.1253    1.8935    4.0787 H   0  0  0  0  0
    1.7985    5.7355    5.1515 H   0  0  0  0  0
    3.4890    6.2461    4.8837 H   0  0  0  0  0
    2.5157    4.7831    7.3972 H   0  0  0  0  0
    2.6463    6.5683    7.2632 H   0  0  0  0  0
    6.8229    6.1102    7.8181 H   0  0  0  0  0
    7.7455    6.3836   10.1016 H   0  0  0  0  0
    6.2718    6.0813   12.0783 H   0  0  0  0  0
    3.8810    5.5024   11.7588 H   0  0  0  0  0
    2.9542    5.2364    9.5070 H   0  0  0  0  0
   -3.7958    0.7396   -0.9901 H   0  0  0  0  0
   -6.8784   -1.3821    1.1215 H   0  0  0  0  0
   -5.1498   -2.7439    2.2626 H   0  0  0  0  0
   -2.7777   -2.3766    1.8055 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
Triazoledione

>  <PubChem CID>
9804174

>  <Formula>
C23H28ClN5O3

>  <Molecular Weight>
457.959000

>  <IUPAC Name>
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(2-phenoxyethyl)-1,2,4-triazolidine-3,5-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCN2C(=O)N(C(=O)N2)CCOC3=CC=CC=C3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C(=O)N(C(=O)N2)CCOC3=CC=CC=C3)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H28ClN5O3/c24-19-6-4-7-20(18-19)27-14-12-26(13-15-27)10-5-11-29-23(31)28(22(30)25-29)16-17-32-21-8-2-1-3-9-21/h1-4,6-9,18H,5,10-17H2,(H,25,30)

>  <InChI Key>
BTNXVMLCKOPOEP-UHFFFAOYSA-N

