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
    4.8408    0.3989    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950    0.3437    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    0.1908   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    0.0889   -1.3344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.0338   -1.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -0.0192   -0.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    0.1205    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -0.1254   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725    0.3164   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508    0.2449   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -0.2938   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -0.7319    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959   -0.6594    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -0.4420    0.2443 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    0.3298   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    0.5113    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    0.4111    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    0.1767    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    0.7373   -2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    0.5906   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -1.1505    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -1.0048    1.6557 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