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
    4.1665   -0.7167   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    0.5426   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.8933   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    2.1326   -0.4620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.1011   -0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    0.8257   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389    0.0534   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.2997   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.0229    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272   -0.4923    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -0.7308    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.4573   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.0524   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -1.4399    0.5318 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.9876   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -1.5050   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    1.3026   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -1.0084   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.1899    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -0.7086    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -0.6414   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.2717   -2.1645 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