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
   -4.1680    0.5122   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.4343   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.6889    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.6277    1.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.5544    1.1455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -0.5848    0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -0.0311   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.1807    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.7368    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.1089    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.5435   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.3738   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -0.7579   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    1.0374   -0.7470 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.1297   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    0.6845   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150   -1.0400    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.7933   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    1.1605    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.8451    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.7887   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.4894   -1.5893 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