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
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
4.7841 0.6850 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 0.6780 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 0.3185 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -0.0341 1.6359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8141 -0.2705 1.7024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 -0.0844 0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 0.2874 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 -0.2497 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -1.1115 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -1.2270 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 -0.4963 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 0.3638 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 0.4822 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 -0.6865 -0.6164 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.4240 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7412 0.9467 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 0.9490 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 0.5259 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -1.6896 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -1.8928 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.9336 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 1.1483 1.7560 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