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
   -4.7738    0.7604   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.1331    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.3296    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    1.1397   -1.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.0531   -1.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    0.2255   -0.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.2548    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -0.0666   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -1.3435    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.6050    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -0.5458    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    0.7409    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.9887   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.8812    0.4980 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8037    0.6302    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.4334   -1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -0.5409    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.9434    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.1748    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -2.6066    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    1.5202    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    2.0079   -0.2601 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