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
   -4.8592    0.1991   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670   -0.4549    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.1356    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.3303   -0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    1.4918   -0.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    0.4312   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.4203    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.2035    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.4108   -0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.6384   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -0.2591    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3554    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    0.5824    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069   -0.5725    0.5093 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    1.1876   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -0.2070    0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -1.4277    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -1.4051    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -0.7280   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.1222   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.6656    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    1.0634    2.0040 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