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
    4.8559   -0.0461   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -0.3734   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -0.0339   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.5980    0.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.7108    1.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.1757    0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.2951   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.1226    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.7985   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -0.8521   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.0279    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    0.9532    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    1.0023    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8332   -0.0100    0.0952 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7764   -0.2969   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.4603    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.8801   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -0.7924   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.4967   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160   -1.5668   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    1.6424    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    1.7489    1.5824 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