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
    4.8659   -0.3465    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210   -0.7495    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.1991    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.7287   -0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    0.9709   -0.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.2214   -0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.5169    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.2234    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.9158    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -0.8853    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    0.2877    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    1.4306   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.3988   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    0.3212    0.3650 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   -0.7546    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.3965   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.4968    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -1.2218    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.8183    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -1.7534    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.3830   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3346    2.2958   -0.4853 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