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
    4.8110    0.0105    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -0.6784    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0211    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.3196    0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    1.5487    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.4433    0.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -0.5173    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.2911   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9627    1.3301   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.1792   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.0899   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0773   -1.1617   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.9627    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.4100   -0.6061 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.4429    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    1.0520    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -1.7577    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -1.5545   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    2.3167   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.9988   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -2.1666    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -1.7696    0.4068 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