5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid

C18H22BBrN6O2 — CID 158229360

IUPAC5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
SMILESCCn1nnc2c(C)c(B(O)O)ccc21.CCn1nnc2c(C)c(Br)ccc21
InChIInChI=1S/C9H12BN3O2.C9H10BrN3/c1-3-13-8-5-4-7(10(14)15)6(2)9(8)11-12-13;1-3-13-8-5-4-7(10)6(2)9(8)11-12-13/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGEENERHKOSBABR-UHFFFAOYSA-N
MW445.13 g/mol
LogP1.96
Rot. Bonds3

About 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid

5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid (PubChem CID 158229360) has the molecular formula C18H22BBrN6O2 and a molecular weight of 445.13 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
PubChem CID158229360
Molecular FormulaC18H22BBrN6O2
Molecular Weight445.13 g/mol
Exact Mass444.11
IUPAC Name5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
SMILESCCn1nnc2c(C)c(B(O)O)ccc21.CCn1nnc2c(C)c(Br)ccc21
InChIInChI=1S/C9H12BN3O2.C9H10BrN3/c1-3-13-8-5-4-7(10(14)15)6(2)9(8)11-12-13;1-3-13-8-5-4-7(10)6(2)9(8)11-12-13/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGEENERHKOSBABR-UHFFFAOYSA-N
XLogP1.96
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.13
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
CID 166061587
1-ethyl-4-methylbenzotriazole-5-carbaldehyde
CID 135123998
4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
CID 166061815
1-ethyl-4-methylbenzotriazole
CID 121401272
tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
CID 135123730
1-ethyl-4-piperazin-1-ylbenzotriazole
CID 84726444
(3-bromo-2-methylphenyl)boronic acid
CID 54157843
5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
CID 166061598
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627
3,9-diethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
CID 10446688
(5-bromo-4-methylbenzimidazol-1-yl)thallium
CID 143629713
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
CID 135124505

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid?
The IUPAC name of 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid (CID 158229360) is 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid.
What is the SMILES notation for 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid?
The canonical SMILES for 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid is CCn1nnc2c(C)c(B(O)O)ccc21.CCn1nnc2c(C)c(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid?
The InChIKey is GEENERHKOSBABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O2.C9H10BrN3/c1-3-13-8-5-4-7(10(14)15)6(2)9(8)11-12-13;1-3-13-8-5-4-7(10)6(2)9(8)11-12-13/h4-5,14-15H,3H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid?
5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid has a molecular weight of 445.13 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid is sourced from PubChem (CID 158229360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).