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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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).