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
    4.2118    0.9464    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -0.1824    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.6251    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.7476    1.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -1.7501    1.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -0.6597    0.4893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747    0.0533    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.3159    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -0.6897   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116   -0.3567   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851    0.3496   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.7144    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.3919    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    0.7809   -1.4134 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.2367    0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.5709   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.7968    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.0011   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926   -1.2493   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.6398   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    1.2739    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    0.6941    1.8597 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