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
    4.2200   -0.2107   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.3707    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.5072    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    1.0816    1.6601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.9948    1.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    0.3820    0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    0.0700   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    0.1070    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -0.4463    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.7293    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.4620   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.0902   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    0.3781   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043   -0.8428   -0.7564 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -0.6191   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.2800   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    0.7667    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -0.4472   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.6599    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.1635    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.3007   -2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    0.8117   -1.7326 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