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
    4.2801    0.2299    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -0.7866   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.9837   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -1.9702   -1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.7672   -1.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.6763   -0.3350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -0.1597    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -0.1390   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097   -0.2288   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.2832   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.9130    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718    1.0035    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.4947    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    1.6526    0.6599 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.9938    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408    0.3472    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -1.5031   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.7379    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -0.7294   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    0.2186   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    1.4922    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.5775    1.8487 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