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
    4.8233   -0.6359   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -0.5105    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -0.2981   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.2031   -1.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.0143   -1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    0.0195   -0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.1545    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.2086   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.9004    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.7785    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.4713    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    1.5584    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    1.4582   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578    0.5971    0.5932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5919   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523   -0.7902    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.5595    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.1708    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -1.8964    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -1.6503    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    2.5338    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    2.3076   -0.2652 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