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
    4.0229    1.4891    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.1883    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -0.4274    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.7419    0.3644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -1.8829    0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.7036    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.2107    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -0.4615    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -1.3457    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2711   -1.1281    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -0.0134   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.8511   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    0.6485   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    0.3533   -0.2155 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    1.9685    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.0796    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768   -0.4174    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    1.2873    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -2.2426    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -1.8037    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084    1.7568   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    1.3348   -0.9724 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