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
    4.8492    0.2439    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   -0.0465    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.1391   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    0.6015   -1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    0.6051   -1.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.1617   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.1358    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    0.0178   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.1045   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.9470   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -0.2161    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -1.2730    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.1858    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -0.3496    0.2275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    0.1031    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.6340   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.4320    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.5308    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.0091   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    1.7896   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -2.1789    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -2.0079    0.4104 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