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
    4.1950    0.9288   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.3446   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.7558    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -2.0057    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -1.9908    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.7668    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.0122   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.3555    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -1.0454    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.5986    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299    0.5137    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806    1.1999   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    0.7559   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.0670    0.0292 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    1.3022   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    1.6751   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -1.0263   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    1.0659   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9269    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -1.1301    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    2.0732   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    1.3527   -1.1792 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