
 TCMDC-124336

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.4755    2.6545    4.4611 C   0  0  0  0  0
    0.7099    2.1910    3.0318 C   0  0  0  0  0
    1.4895    3.2051    2.2329 C   0  0  0  0  0
    2.8871    3.1433    2.1773 C   0  0  0  0  0
    3.6085    4.0853    1.4404 C   0  0  0  0  0
    2.9403    5.1116    0.7626 C   0  0  0  0  0
    1.5441    5.1790    0.8142 C   0  0  0  0  0
    0.8253    4.2322    1.5493 C   0  0  0  0  0
    3.7404    6.0981   -0.0287 C   0  0  0  0  0
    4.8207    5.6589   -0.6112 N   0  0  0  0  0
    5.5787    6.5578   -1.3165 N   0  0  0  0  0
    6.6122    6.2842   -2.2031 C   0  0  0  0  0
    7.1088    7.4274   -2.6538 N   0  0  0  0  0
    6.4387    8.4653   -2.0534 N   0  0  0  0  0
    5.5417    7.9312   -1.2653 C   0  0  0  0  0
    4.4584    8.7582   -0.2154 S   0  0  0  0  0
    3.1677    7.5029   -0.1552 C   0  0  0  0  0
    7.1100    5.0021   -2.6321 C   0  0  0  0  0
    8.1404    4.8124   -3.5399 C   0  0  0  0  0
    8.4260    3.4380   -3.7846 C   0  0  0  0  0
    7.6051    2.6104   -3.0554 C   0  0  0  0  0
    6.5062    3.4920   -2.0905 S   0  0  0  0  0
   -0.0932    1.9008    5.0145 H   0  0  0  0  0
   -0.0893    3.5925    4.4875 H   0  0  0  0  0
    1.4230    2.8180    4.9858 H   0  0  0  0  0
   -0.2524    1.9982    2.5418 H   0  0  0  0  0
    1.2446    1.2334    3.0357 H   0  0  0  0  0
    3.4243    2.3568    2.7029 H   0  0  0  0  0
    4.6935    4.0121    1.4011 H   0  0  0  0  0
    0.9898    5.9413    0.2746 H   0  0  0  0  0
   -0.2614    4.2937    1.5793 H   0  0  0  0  0
    2.5182    7.7379    0.6924 H   0  0  0  0  0
    2.5740    7.5501   -1.0743 H   0  0  0  0  0
    8.6685    5.6349   -4.0106 H   0  0  0  0  0
    9.1931    3.0793   -4.4599 H   0  0  0  0  0
    7.5965    1.5292   -3.0417 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
TCMDC-124336

>  <PubChem CID>
2999101

>  <Formula>
C16H14N4S2

>  <Molecular Weight>
326.436000

>  <IUPAC Name>
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CS4

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)C2=NN3C(=NN=C3SC2)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C16H14N4S2/c1-2-11-5-7-12(8-6-11)13-10-22-16-18-17-15(20(16)19-13)14-4-3-9-21-14/h3-9H,2,10H2,1H3

>  <InChI Key>
AUIQVDGWXRAVOO-UHFFFAOYSA-N

