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

C16H18BrN5O2 — CID 50997061

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole
SMILESCOc1cncc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1
InChIInChI=1S/C16H18BrN5O2/c1-16(2,3)9-22-10-5-6-11(14(17)15(10)20-21-22)24-13-8-18-7-12(19-13)23-4/h5-8H,9H2,1-4H3
InChIKeyRYEQHIRJJBQPJN-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.83
Rot. Bonds4

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

4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole (PubChem CID 50997061) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole
PubChem CID50997061
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole
SMILESCOc1cncc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1
InChIInChI=1S/C16H18BrN5O2/c1-16(2,3)9-22-10-5-6-11(14(17)15(10)20-21-22)24-13-8-18-7-12(19-13)23-4/h5-8H,9H2,1-4H3
InChIKeyRYEQHIRJJBQPJN-UHFFFAOYSA-N
XLogP3.83
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole (CID 50997061) is 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole is COc1cncc(Oc2ccc3c(nnn3CC(C)(C)C)c2Br)n1.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole?
The InChIKey is RYEQHIRJJBQPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-16(2,3)9-22-10-5-6-11(14(17)15(10)20-21-22)24-13-8-18-7-12(19-13)23-4/h5-8H,9H2,1-4H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole has a molecular weight of 392.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-(6-methoxypyrazin-2-yl)oxybenzotriazole is sourced from PubChem (CID 50997061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).