
 L-741604

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.8475   -0.4559   -0.7798 C   0  0  0  0  0
    4.1481   -0.2407   -1.4179 N   0  0  0  0  0
    4.0950   -0.7065   -2.8073 C   0  0  0  0  0
    4.5526    1.1799   -1.3853 C   0  0  0  0  0
    4.8060    1.7283    0.0306 C   0  0  0  0  0
    5.3127    3.1400    0.0030 C   0  0  0  0  0
    4.5374    4.2836    0.0161 C   0  0  0  0  0
    5.3697    5.3685   -0.0225 N   0  0  0  0  0
    6.6819    4.9590   -0.0612 C   0  0  0  0  0
    6.6795    3.5662   -0.0439 C   0  0  0  0  0
    7.9188    2.8871   -0.0740 C   0  0  0  0  0
    9.1197    3.6207   -0.1178 C   0  0  0  0  0
    9.0755    5.0217   -0.1363 C   0  0  0  0  0
    7.8573    5.7124   -0.1085 C   0  0  0  0  0
   10.3691    2.9416   -0.1409 N   0  0  0  0  0
   10.6016    1.5877   -0.1142 C   0  0  0  0  0
   11.8911    1.3379   -0.1483 N   0  0  0  0  0
   12.5429    2.5404   -0.1983 N   0  0  0  0  0
   11.6301    3.4850   -0.1929 C   0  0  0  0  0
    2.8962   -0.2531    0.2946 H   0  0  0  0  0
    2.5410   -1.5046   -0.8720 H   0  0  0  0  0
    2.0620    0.1696   -1.2194 H   0  0  0  0  0
    3.8356   -1.7706   -2.8484 H   0  0  0  0  0
    5.0761   -0.6075   -3.2859 H   0  0  0  0  0
    3.3621   -0.1496   -3.4022 H   0  0  0  0  0
    3.8063    1.8038   -1.8962 H   0  0  0  0  0
    5.4867    1.2871   -1.9535 H   0  0  0  0  0
    5.5280    1.0893    0.5541 H   0  0  0  0  0
    3.8829    1.7074    0.6219 H   0  0  0  0  0
    3.4638    4.4146    0.0505 H   0  0  0  0  0
    5.0691    6.3335   -0.0213 H   0  0  0  0  0
    7.8960    1.8033   -0.0609 H   0  0  0  0  0
    9.9765    5.6281   -0.1699 H   0  0  0  0  0
    7.8346    6.7979   -0.1214 H   0  0  0  0  0
    9.8307    0.8340   -0.0694 H   0  0  0  0  0
   11.8413    4.5422   -0.2261 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
L-741604

>  <PubChem CID>
9881526

>  <Formula>
C14H17N5

>  <Molecular Weight>
255.325000

>  <IUPAC Name>
N,N-dimethyl-2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethanamine

>  <XlogP>
0.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)N3C=NN=C3

>  <Isomeric SMILES>
CN(C)CCC1=CNC2=C1C=C(C=C2)N3C=NN=C3

>  <InChI Std. ID>
InChI=1S/C14H17N5/c1-18(2)6-5-11-8-15-14-4-3-12(7-13(11)14)19-9-16-17-10-19/h3-4,7-10,15H,5-6H2,1-2H3

>  <InChI Key>
IGNXHSPBUUSUHB-UHFFFAOYSA-N

