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
    4.8339   -0.4807    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    0.3292    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.2297    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -1.5126    0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -1.5988    0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -0.4120    0.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.4663    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.1333    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    0.3932   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.6638   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    0.4117   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -0.1140    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.3816    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    0.7732   -0.0753 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -1.5655    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -0.0897    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    1.3829    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    1.5358   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.5907   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    1.0745   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -0.3080    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.7953    2.0588 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