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
    4.8369   -0.3110   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    0.2611    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.1389   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -1.0706   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.1435   -1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.2820   -0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.3534    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.0988   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.2539    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -0.0827    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.2551    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046    0.4141   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    0.2393   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    0.4942    0.3865 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7229   -1.0692   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -0.0516    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    1.0440    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755    1.1303    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.5228    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -0.2175    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.6809   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    0.3702   -2.1586 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