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
    4.8292    0.0872   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.6791    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -0.0336    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.2436   -0.4821 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -1.4807   -0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.4826    0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.4476    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.3215    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -1.3677    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.1613    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    0.0771    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.1398    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    0.9314    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    0.3797    0.9326 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8746   -0.8868   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    0.6109    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    1.6601    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    1.3900    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.3529    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -1.9702    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    2.1349    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    1.7629   -0.2017 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