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
    3.9799    1.4780    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.1911   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -0.4434   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.7265   -0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.8946   -0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.7586   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    0.1556   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104   -0.4799   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.2340   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    0.4973   -1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    0.0396   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -0.6764    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.9265    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6378    0.3782    0.1312 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    1.9386    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    2.0909    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905   -0.4051   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.2119    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5937   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.0567   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -1.0586    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.4960    1.6480 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