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
    4.8914   -0.2572    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.2100    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.1359   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.9403   -1.0575 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973   -0.9866   -1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730   -0.2414   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.3015    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -0.0777   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.5755   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.7200   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    0.2194   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -0.4347    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.5834    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401    0.4288    0.1268 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.9171   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    0.0136    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.8708    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.9562    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.9817   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    1.2360   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -0.8383    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.1009    1.6121 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