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

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
    4.8696    0.4994    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -0.0464   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.2499   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    1.0839    0.9756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.0861    1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.2741    0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.2524   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.0613    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.2097   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -1.4417   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.4293   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135    0.8163    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    1.0695    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -0.7759   -0.2034 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.1967    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    0.2677   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.7419   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -0.9619   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.9837   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -2.4442   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    1.6134    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    2.0687    0.5447 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