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
    4.1296    1.0087    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.2510    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.6810    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.9403   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.9680   -0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.7797   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    0.0446    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -0.3689   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    0.5754   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334    0.9644   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    0.4390   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -0.5048    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -0.9086    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    0.9860   -0.7147 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    1.7082    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.3721    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.9541    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.1014    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    1.0122   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    1.7004   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -0.9196    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -1.6365    1.2732 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