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
    4.1481    0.6204   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.5673    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.9377    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.0781    0.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.9807    0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -0.8204    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.1355    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.2734    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.3528    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    0.8759    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257    0.7763   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.1504   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.3745   -1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729    1.4950   -0.7376 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.9251   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.3449   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -1.2384    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    0.8565   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    0.4166    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.3620    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.0834   -2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.8535   -1.9033 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