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
   -4.1714    0.5386   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -0.5930    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.9304    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -2.0325    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -1.9172    0.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -0.7696    0.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.1469   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.2622    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096    1.0884   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    1.6400   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.7909   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.5624   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.0851    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    1.5583   -0.5675 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    0.8263   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    1.2248   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022   -1.2768    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    0.8236   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.7306   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    2.7103   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -1.1978   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -2.1578    0.2287 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