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
    4.1431    1.3749    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.2243   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.3074   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -1.4693   -1.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -1.6420   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -0.6415   -0.4994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.2077   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -0.4509   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.5146    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.3394    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -0.0683    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    1.0190    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.8075   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867    0.2860    0.7912 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.9082    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    1.7769    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.3076   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    1.1491    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.5161   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -2.1978    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.0308    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    1.6702   -0.3012 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