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
    4.1763   -0.0677    1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.6969    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.7489   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -1.3308   -1.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -1.1216   -1.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -0.4192   -0.4585 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.1764    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658   -0.0148   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -0.7320   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -0.3767   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    0.7405    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    1.4860    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.0953    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934    1.2890    0.8386 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.0519    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    0.4343    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -1.1772   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    0.3829    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6056   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078   -0.9465   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    2.3777    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    1.6605    0.9919 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