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
    4.8706   -0.0576   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.5763    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.0342   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.0055   -1.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    1.2004   -1.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    0.3214   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.4627    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    0.2120   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    1.3237   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    1.2515    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -0.0011    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.1151   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -1.0178   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290   -0.0818    0.2735 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -0.4435   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7911   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -1.4347    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -1.2890    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    2.2916   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    2.1249    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -2.0803   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.9281   -0.3140 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