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
    4.8012    0.6889   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.0873   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    0.3412   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    1.5006   -0.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.5071   -0.8767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    0.3959   -0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.3547   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.0346   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    0.8631    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.5692    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.5665    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.3910   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -1.1049   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -0.9809    0.4146 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    1.6549   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.3877   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.0437    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -1.3443    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    1.7562    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.2306    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -2.2905   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.7663   -1.3429 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