6-bromo-1-ethyl-7-methoxybenzotriazole

C9H10BrN3O — CID 168931968

IUPAC6-bromo-1-ethyl-7-methoxybenzotriazole
SMILESCCn1nnc2ccc(Br)c(OC)c21
InChIInChI=1S/C9H10BrN3O/c1-3-13-8-7(11-12-13)5-4-6(10)9(8)14-2/h4-5H,3H2,1-2H3
InChIKeyMTIQVYIIRXATHQ-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.22
Rot. Bonds2

About 6-bromo-1-ethyl-7-methoxybenzotriazole

6-bromo-1-ethyl-7-methoxybenzotriazole (PubChem CID 168931968) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 6-bromo-1-ethyl-7-methoxybenzotriazole.

Molecular Properties

Compound Name6-bromo-1-ethyl-7-methoxybenzotriazole
PubChem CID168931968
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name6-bromo-1-ethyl-7-methoxybenzotriazole
SMILESCCn1nnc2ccc(Br)c(OC)c21
InChIInChI=1S/C9H10BrN3O/c1-3-13-8-7(11-12-13)5-4-6(10)9(8)14-2/h4-5H,3H2,1-2H3
InChIKeyMTIQVYIIRXATHQ-UHFFFAOYSA-N
XLogP2.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-1-ethyl-7-methoxybenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-ethyl-7-methoxybenzotriazole?
The IUPAC name of 6-bromo-1-ethyl-7-methoxybenzotriazole (CID 168931968) is 6-bromo-1-ethyl-7-methoxybenzotriazole.
What is the SMILES notation for 6-bromo-1-ethyl-7-methoxybenzotriazole?
The canonical SMILES for 6-bromo-1-ethyl-7-methoxybenzotriazole is CCn1nnc2ccc(Br)c(OC)c21.
What is the InChIKey of 6-bromo-1-ethyl-7-methoxybenzotriazole?
The InChIKey is MTIQVYIIRXATHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c1-3-13-8-7(11-12-13)5-4-6(10)9(8)14-2/h4-5H,3H2,1-2H3.
What are the key properties of 6-bromo-1-ethyl-7-methoxybenzotriazole?
6-bromo-1-ethyl-7-methoxybenzotriazole has a molecular weight of 256.10 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-ethyl-7-methoxybenzotriazole is sourced from PubChem (CID 168931968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).