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
    4.8287    0.2751   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.8563   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321    0.1007   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -1.1674   -0.8168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -1.4764   -0.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.4542   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.5337   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.3349   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    0.3013    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.4196    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984   -0.1002    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -0.7374   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -0.8547   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7830    0.0544    0.6851 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.7346   -1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.8078   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.8683    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.5308    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835    0.7075    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586    0.9218    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -1.1510   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.3665   -1.8545 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