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
    4.0922   -0.6359   -1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -0.4664    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -0.2422    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -0.0597    1.9113 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    0.1087    1.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    0.0389    0.7582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -0.1805   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.1861    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -0.5852    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -0.4868    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.4312    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.2125   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    1.1060   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    0.5663   -0.1436 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.6091   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.8001   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.4926    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -0.2892   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -1.3122    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.1502    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    1.9439   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    1.7167   -0.9057 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