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
    4.8360   -0.4044    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.6558    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.1637    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.5351   -1.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    0.7644   -1.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2362   -0.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.3461    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    0.2577   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -0.6548    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.6703    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.2595    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141    1.1849   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    1.1657   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809    0.2012    0.5391 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    0.1495   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -0.7624    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -1.2127    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.8688    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.3901    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101   -1.4197    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.8988   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    1.8958   -1.4243 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