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
    4.2234   -0.0570    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -0.4013   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -0.4082   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.7380   -1.9139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.6380   -1.9531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -0.2512   -0.7841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -0.1043    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.0329   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.2177   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    1.4719    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    0.4397    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -0.8295   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -1.0565   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5505    0.8331    0.7323 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.0444    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550    0.2124    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -0.6707   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.2007    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    2.0315   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    2.4819    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -1.6033   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.0535   -0.7148 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