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
    4.1393    0.8754    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.4077    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -0.8227    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -2.0957    0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983   -2.0182    0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.7904    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -0.0180    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.3332    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.7996   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    1.2664   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.5622    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.5728    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -0.9971    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568    1.2266   -0.0981 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.5937   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.2679    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -1.1237    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.0802   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.3445   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.1543   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -1.0891    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -1.9021    1.3547 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