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
   -4.2748    0.4773   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -0.7139    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.9817    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -2.1528    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.9939    0.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -0.7648    0.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -0.1106    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988   -0.1989    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    1.1338    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.6655    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    0.8565   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -0.4806   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.9926   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618    1.5612   -0.2395 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    1.2771   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3368    0.6397   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -1.4977    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.9283   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.8037    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    2.7202    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -1.1345   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -2.0412   -0.3821 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