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
    4.1955    0.6088    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -0.6279    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -0.9368    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.1276    0.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.0223    0.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.7867    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -0.0962    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.2638    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    1.0466    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5984    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.7941   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -0.5226   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.0564   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.4952   -0.3565 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    1.3898   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.8669   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.3837    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    0.9478   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.7070    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    2.6129    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -1.1676   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.0759   -0.6083 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