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
   -4.8743    0.1869   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -0.3703    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    0.1210   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.1650   -0.8704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    1.2875   -0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3627   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -0.3637    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.1638   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.1756    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.9887    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -0.2363    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.2635   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.0443   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.4725    0.4724 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8350   -0.1916    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    1.0501   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -1.2162    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -1.1977    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    2.1194    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    1.8094    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -2.2086   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380   -1.8654   -0.7262 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