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
    4.7661   -0.4560   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    0.3017   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.2678   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.5446   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -1.6073    0.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -0.4028    0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4516   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.0062    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201   -0.5314    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -0.1128    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    0.8380    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    1.3625   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    0.9395   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    1.3861    0.8699 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -1.5421   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.0828   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3626   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.5338   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -1.2697    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.5222    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    2.1086   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    1.3435   -1.3602 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