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
    4.8262   -0.1991   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -0.1737    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -0.1024    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.0568   -1.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.0022   -1.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -0.0036   -0.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -0.0684    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.0497   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.7543    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    0.8252    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    0.1619    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.5487   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.6139   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    0.2529    0.7578 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.1693   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -0.2524    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -0.2061    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.0900    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    1.2729    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512    1.3976    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -1.0604   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.1721   -1.6758 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