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
4.8408 0.3989 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.3437 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 0.1908 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 0.0889 -1.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -0.0338 -1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -0.0192 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 0.1205 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.1254 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 0.3164 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 0.2449 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 -0.2938 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 -0.7319 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 -0.6594 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 -0.4420 0.2443 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 0.3298 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 0.5113 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6657 0.4111 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 0.1767 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 0.7373 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 0.5906 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -1.1505 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -1.0048 1.6557 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