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
   -4.1259    0.5977   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.2154   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.4259    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.2147    1.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.1309    1.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.3124    0.4984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    0.1529   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.0028    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -0.6651    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.3774    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    0.5902    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.2602   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.9595   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.9486   -0.0156 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    1.1161   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    0.7451   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.7318    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.8475   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.4285    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.8958    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.0206   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    1.4857   -1.1050 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