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
    4.2809    0.5830   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.6490   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.9603   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.1590    0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -2.0184    0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7435   -0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -0.0754   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0956   -0.2300   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.9673    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.4917    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.7774   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.4258   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -0.9223   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    1.4780   -0.0636 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3240    0.8229   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    1.3735   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -1.4555   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.9779   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    1.5452    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    2.4428    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353   -0.9581   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.8626   -1.1690 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