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
   -4.1291    0.9069    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.3621    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.8369    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -2.1010    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -2.0731    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -0.8408    0.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.0451    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.3566    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    0.9006   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    1.3809   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.6024    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.6539    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.1298    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    1.2570    0.0557 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    1.2571    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    1.6407   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.0773    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    1.0388    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    1.5370   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.3758   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -1.2892    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -2.1313    1.0628 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