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
   -4.8401   -0.2592    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.0888    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -0.1247    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.6767   -1.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.7264   -1.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.2065   -0.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.1757    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -0.0647   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.0353    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.1853    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.2437   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -0.8544   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.0126   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.4741   -0.1308 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -0.7218   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478   -0.0789    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.5442    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.6378    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.7762    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    2.0535    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.5857   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.9030   -1.3760 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