Monomers

1-(4-Bromophenyl)-4-ethenyltriazole

Identifiers

IUPAC name
1-(4-bromophenyl)-4-ethenyltriazole
InchI
InChI=1S/C10H8BrN3/c1-2-9-7-14(13-12-9)10-5-3-8(11)4-6-10/h2-7H,1H2
InchI Key
ZPXNHQLOEHEGTQ-UHFFFAOYSA-N
SMILES
C=Cc1nnn(c1)c1ccc(cc1)Br
Canonical SMILES
C=CC1=CN(N=N1)C2=CC=C(C=C2)Br
Isomeric SMILES
C=CC1=CN(N=N1)C2=CC=C(C=C2)Br
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C10H8BrN3
Heavy Atom Count
14
Molecular Weight
250.099
Exact Molecular Weight
248.9902
Valence Electrons
70
Radical Electrons
0
tPSA
30.71
MolLogP
2.6728
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
1
Aliphatic Rings
0
Aromatic Rings
2

MOL File


     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8637    0.2234   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    0.7097   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.1340   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -0.9422    0.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.1540    0.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -0.2691    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.5252   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.2162    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.9063   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    0.9149   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.1732    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.2872    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -1.2990    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -0.1634    0.1600 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8952   -0.6338    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    0.6409   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5650   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.3562   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.7228   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.7964   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -2.1731    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.1835    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
  7  3  2  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 12 21  1  0
 13 22  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers