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
4.2234 -0.0570 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.4013 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -0.4082 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.7380 -1.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7671 -0.6380 -1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -0.2512 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -0.1043 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 -0.0329 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 1.2177 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 1.4719 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 0.4397 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -0.8295 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 -1.0565 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 0.8331 0.7323 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 -0.0444 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 0.2124 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 -0.6707 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.2007 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 2.0315 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 2.4819 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -1.6033 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 -2.0535 -0.7148 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