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
    4.8544   -0.0584    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.2545    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.0309    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.5967   -1.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.6786   -1.2850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.1813   -0.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.2318    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -0.1359   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.0004   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944    1.0217   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -0.0650   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -1.2012    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -1.2302    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8616   -0.0122   -0.1852 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    0.1381    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.5228   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.7105    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    0.6849    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.8682   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    1.9330   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -2.0734    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -2.1350    0.4262 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