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
   -4.7866   -0.5844   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.2149    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -0.2868   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.7090   -1.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -0.6209   -1.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -0.1567   -0.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    0.0628    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    0.0662   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.0213    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468   -0.8244    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    0.4637    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.5653    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.3513   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.7129    0.6022 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.9431   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -0.5276    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    0.1477    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    0.4528    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -2.0471    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -1.6665    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    2.5600    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    2.2201   -0.2933 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