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
    4.7917   -0.0830   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    0.3083    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.1724   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.0275   -1.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -1.2526   -1.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.5505   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    0.1395    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5125   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.4095    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.3722    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -0.4409    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747   -0.5435   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.5795   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147   -0.3886    0.6841 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    0.2704   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.7706   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.9968    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.8027    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -0.3596    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.2912    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.5950   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -0.6598   -2.1777 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