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
4.8292 0.0872 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 0.6791 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 -0.0336 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 -1.2436 -0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 -1.4807 -0.4629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 -0.4826 0.0633 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 0.4476 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -0.3215 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -1.3677 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -1.1613 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 0.0771 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 1.1398 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 0.9314 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 0.3797 0.9326 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -0.8868 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 0.6109 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 1.6601 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 1.3900 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 -2.3529 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -1.9702 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 2.1349 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 1.7629 -0.2017 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