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
    4.2784    0.2905    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.9290    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -1.1249   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.2928   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.0339   -0.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.7326   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.1561   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -0.1266   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -0.8953    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -0.3409   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.0143   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.7802   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    1.2267   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    1.7598   -0.2392 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.1349    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391    0.4678    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954   -1.7529    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.9323    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -1.9576    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703   -0.9701    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    2.8533   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    1.8528   -0.4871 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