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
    4.8495    0.3567    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.9383    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.1753    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -1.1425   -0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.4486   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -0.3903   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.6292    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -0.3513   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    0.6672   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.7346   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -0.2234   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -1.2326    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -1.3059    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.1407   -0.3013 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -0.6834    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.8970    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.9871    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    1.6414    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    1.4392   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    1.5358   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.9714    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -2.1116    1.0723 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