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
    4.1415   -0.3172   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591   -0.6011    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.5337    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.7867    2.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.6027    2.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.2321    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -0.1824    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.0564    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.4551    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.1701    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.6316   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    1.1496   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.8612   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.0224   -0.7549 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3376   -0.0345   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -0.3777   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.8930    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.0875   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -1.0938    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -0.5953    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912    1.7761   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.2903   -1.1847 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