
 4-amino-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.5196    0.0610    0.2186 C   0  0  0  0  0
    1.9288   -0.0393    0.3778 O   0  0  0  0  0
    2.6495    1.1131    0.2301 C   0  0  0  0  0
    2.1253    2.3905    0.0318 C   0  0  0  0  0
    2.9840    3.4857   -0.1126 C   0  0  0  0  0
    4.3663    3.3090   -0.0808 C   0  0  0  0  0
    4.8939    2.0416    0.1548 C   0  0  0  0  0
    4.0349    0.9489    0.3036 C   0  0  0  0  0
    5.1239    4.4387   -0.2280 O   0  0  0  0  0
    6.2425    4.2704   -1.1005 C   0  0  0  0  0
    6.9265    5.6076   -1.2331 C   0  0  0  0  0
    7.5718    6.1901   -0.2527 N   0  0  0  0  0
    8.0467    7.3565   -0.7994 N   0  0  0  0  0
    7.6793    7.4504   -2.1355 C   0  0  0  0  0
    8.0808    8.6906   -3.1571 S   0  0  0  0  0
    6.9456    6.3095   -2.3905 N   0  0  0  0  0
    6.3951    5.9375   -3.6161 N   0  0  0  0  0
    0.0999   -0.9453    0.3127 H   0  0  0  0  0
    0.2585    0.4383   -0.7760 H   0  0  0  0  0
    0.0783    0.6812    1.0057 H   0  0  0  0  0
    1.0568    2.5718   -0.0105 H   0  0  0  0  0
    2.5706    4.4804   -0.2601 H   0  0  0  0  0
    5.9620    1.8792    0.2519 H   0  0  0  0  0
    4.4493   -0.0399    0.4850 H   0  0  0  0  0
    5.9091    3.9012   -2.0757 H   0  0  0  0  0
    6.9784    3.5807   -0.6730 H   0  0  0  0  0
    8.5978    8.0174   -0.2618 H   0  0  0  0  0
    5.5790    6.5352   -3.7706 H   0  0  0  0  0
    7.0582    6.2205   -4.3426 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
4-amino-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

>  <PubChem CID>
2374148

>  <Formula>
C10H12N4O2S

>  <Molecular Weight>
252.292000

>  <IUPAC Name>
4-amino-3-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)OCC2=NNC(=S)N2N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OCC2=NNC(=S)N2N

>  <InChI Std. ID>
InChI=1S/C10H12N4O2S/c1-15-7-2-4-8(5-3-7)16-6-9-12-13-10(17)14(9)11/h2-5H,6,11H2,1H3,(H,13,17)

>  <InChI Key>
KJLSUWJYBZBVIJ-UHFFFAOYSA-N

