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
    4.8573   -0.1486    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.2220    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -0.0584    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.6887   -1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.7401   -1.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.1765   -0.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.2529    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.0698   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.3473    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.2620    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.1113    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.3930   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.3042   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8347    0.2535    0.2230 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.6577   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.0383    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.7288    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.7618    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.6419    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -0.4760    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131    0.6812   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    0.5203   -2.1861 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