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
   -4.1382    1.0747   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -0.0457    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.4962    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -1.6171    0.8380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.6827    0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083   -0.6437    0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    0.1081   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -0.3667   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.3503   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -1.0783   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    0.1821   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.1918   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.9046   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    0.5933   -1.1067 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    1.4294   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272    1.6608   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.6175    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.0324   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -2.3468    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -1.8516   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172    2.1977   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.7217   -0.5893 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