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
   -4.3003   -0.3121    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -0.1133   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    0.0160   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912    0.2161   -2.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.2711   -2.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    0.1116   -0.7379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.0507   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.1169   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -0.1318    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.1269    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1331    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    0.3817   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.3760   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.1566    1.6166 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -0.4030    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -0.3843    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -0.0400   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.2053    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -0.3399    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.3210    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    0.5884   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.5711   -2.0050 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