4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole

C16H16BrFN4 — CID 68656872

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(-c3cncc(F)c3)ccc21
InChIInChI=1S/C16H16BrFN4/c1-16(2,3)9-22-13-5-4-12(14(17)15(13)20-21-22)10-6-11(18)8-19-7-10/h4-8H,9H2,1-3H3
InChIKeyPJLBPTUJLONBII-UHFFFAOYSA-N
MW363.23 g/mol
LogP4.44
Rot. Bonds2

About 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole (PubChem CID 68656872) has the molecular formula C16H16BrFN4 and a molecular weight of 363.23 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole
PubChem CID68656872
Molecular FormulaC16H16BrFN4
Molecular Weight363.23 g/mol
Exact Mass362.05
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(-c3cncc(F)c3)ccc21
InChIInChI=1S/C16H16BrFN4/c1-16(2,3)9-22-13-5-4-12(14(17)15(13)20-21-22)10-6-11(18)8-19-7-10/h4-8H,9H2,1-3H3
InChIKeyPJLBPTUJLONBII-UHFFFAOYSA-N
XLogP4.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole (CID 68656872) is 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(-c3cncc(F)c3)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole?
The InChIKey is PJLBPTUJLONBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4/c1-16(2,3)9-22-13-5-4-12(14(17)15(13)20-21-22)10-6-11(18)8-19-7-10/h4-8H,9H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole has a molecular weight of 363.23 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-(5-fluoro-3-pyridinyl)benzotriazole is sourced from PubChem (CID 68656872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).