4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole

C16H18BrN5O — CID 50997063

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole
SMILESCc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)nn1
InChIInChI=1S/C16H18BrN5O/c1-10-5-8-13(19-18-10)23-12-7-6-11-15(14(12)17)20-21-22(11)9-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCKSBYENKUAXGAZ-UHFFFAOYSA-N
MW376.26 g/mol
LogP4.13
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole (PubChem CID 50997063) has the molecular formula C16H18BrN5O and a molecular weight of 376.26 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole
PubChem CID50997063
Molecular FormulaC16H18BrN5O
Molecular Weight376.26 g/mol
Exact Mass375.07
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole
SMILESCc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)nn1
InChIInChI=1S/C16H18BrN5O/c1-10-5-8-13(19-18-10)23-12-7-6-11-15(14(12)17)20-21-22(11)9-16(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCKSBYENKUAXGAZ-UHFFFAOYSA-N
XLogP4.13
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole 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 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole (CID 50997063) is 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole is Cc1ccc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)nn1.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole?
The InChIKey is CKSBYENKUAXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O/c1-10-5-8-13(19-18-10)23-12-7-6-11-15(14(12)17)20-21-22(11)9-16(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole has a molecular weight of 376.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methylpyridazin-3-yl)oxybenzotriazole is sourced from PubChem (CID 50997063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).