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
-4.2748 0.4773 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 -0.7139 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 -0.9817 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -2.1528 0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 -1.9939 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -0.7648 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 -0.1106 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 -0.1989 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 1.1338 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 1.6655 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 0.8565 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 -0.4806 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 -0.9926 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 1.5612 -0.2395 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 1.2771 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 0.6397 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 -1.4977 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 0.9283 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 1.8037 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 2.7202 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2985 -1.1345 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -2.0412 -0.3821 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