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
   -4.8860    0.2510   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -0.4596   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    0.1287   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507    1.4399   -0.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.5822   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622    0.3799   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.5244   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    0.1762    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.6124    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.3970    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -0.2352    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852   -0.6679   -0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159   -0.4559   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.5070    0.2056 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.3336   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -0.1939   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -1.5386   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.5919    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.1078    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    0.7413    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -1.1645   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.8109   -1.8394 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