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
    4.8726   -0.2451   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.0844    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -0.1052    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.6234   -1.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.6477   -1.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682   -0.1643   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.1782    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.0272   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    1.1927    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.3014    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    0.1937    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -1.0334   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981   -1.1155   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.3707    0.4580 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   -0.1219    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -0.6730   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.5076    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.6080    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    2.0598    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    2.2391    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -1.9101   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -2.0689   -0.4686 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