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
    4.7841    0.6850    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.6780   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.3185    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.0341    1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -0.2705    1.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.0844    0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.2874   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -0.2497    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.1115   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.2270   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -0.4963   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    0.3638    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    0.4822    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085   -0.6865   -0.6164 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.4240    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    0.9467    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    0.9490   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.5259   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -1.6896   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -1.8928   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    0.9336    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.1483    1.7560 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