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
   -4.2161   -0.5582    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.0693   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    0.2913   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.9060   -2.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.8869   -1.8725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    0.2867   -0.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624   -0.0977   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    0.0447   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    0.8756   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.6610    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -0.3724    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.2025    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.0010    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -0.6871    1.7032 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -0.9107    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -0.7292    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    0.4209   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.6260    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.6995   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187    1.3214   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.0283    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -1.6812    0.9624 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