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

C17H18BrFN4O — CID 67606319

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3ncccc3F)ccc21
InChIInChI=1S/C17H18BrFN4O/c1-17(2,3)10-23-13-6-7-14(15(18)16(13)21-22-23)24-9-12-11(19)5-4-8-20-12/h4-8H,9-10H2,1-3H3
InChIKeyAODYDUPVOMALKJ-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.35
Rot. Bonds4

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

4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole (PubChem CID 67606319) has the molecular formula C17H18BrFN4O and a molecular weight of 393.26 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole
PubChem CID67606319
Molecular FormulaC17H18BrFN4O
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3ncccc3F)ccc21
InChIInChI=1S/C17H18BrFN4O/c1-17(2,3)10-23-13-6-7-14(15(18)16(13)21-22-23)24-9-12-11(19)5-4-8-20-12/h4-8H,9-10H2,1-3H3
InChIKeyAODYDUPVOMALKJ-UHFFFAOYSA-N
XLogP4.35
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole (CID 67606319) is 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(OCc3ncccc3F)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole?
The InChIKey is AODYDUPVOMALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O/c1-17(2,3)10-23-13-6-7-14(15(18)16(13)21-22-23)24-9-12-11(19)5-4-8-20-12/h4-8H,9-10H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole has a molecular weight of 393.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-[(3-fluoro-2-pyridinyl)methoxy]benzotriazole is sourced from PubChem (CID 67606319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).