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
    4.7778   -0.6916   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -0.4777    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.3508   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.4310   -1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730   -0.2678   -1.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129   -0.0790   -0.4562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -0.1282    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.1339   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.3779   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795    1.5999   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    0.5681    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -0.6689    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -0.9035    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7064    0.8752    0.8632 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7893   -0.7911   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -0.7766   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.4010    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -0.0132    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    2.1913   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.5684   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -1.4754    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.8589    0.4545 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