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
    4.1591   -0.3140    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.6216   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -0.5599   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -0.8294   -1.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681   -0.6318   -1.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.2391   -0.5894 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -0.1869    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.0562   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    1.3612   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.6513    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    0.6449    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.6529    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525   -0.9171    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    0.9890    1.0110 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.3723    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -0.0055    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.9259   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.1035    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.1531   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    2.6773    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -1.4473    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.9327    0.1934 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