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
   -4.2217    0.2196   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -0.2706    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.3869    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -0.8659    1.6813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.8105    1.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -0.3080    0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -0.0382   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.0856    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.8056   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    1.0106   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.3306   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.5670    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7632    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.5898   -1.0654 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    0.3178   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.5392   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688   -0.5912    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.3908   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241    1.3620   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.6990   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -1.1242    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -1.4536    1.5737 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