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
    4.1906    0.6860    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.5428    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -0.8946    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.0984    0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -2.0064    0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097   -0.7798    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.0685    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.2812   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -0.2000   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034    0.2874   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.7114   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.6292    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.1393    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3964    1.3935   -1.2064 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    0.9666    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.4840   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -1.2807    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.9912   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.5365   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.3492   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    0.9668    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.0841    1.7747 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