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
   -4.0064   -0.9889   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8809    0.1647   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    0.6042   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.7448    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.7373    0.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    0.6720    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -0.0604   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.3395    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.3885   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -0.7126   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3092    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.4184    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    0.7356    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.7734    0.1208 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735   -1.3537   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -1.6155   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652    0.7512   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -1.0247   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.7000   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.2879   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    0.7400    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.3071    1.9922 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