1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole

C16H15BrN4O — CID 130451226

IUPAC1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
SMILESBrc1cc(N2CCCC2)ccc1On1nnc2ccccc21
InChIInChI=1S/C16H15BrN4O/c17-13-11-12(20-9-3-4-10-20)7-8-16(13)22-21-15-6-2-1-5-14(15)18-19-21/h1-2,5-8,11H,3-4,9-10H2
InChIKeyYFRHQYAZSMICOE-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole

1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole (PubChem CID 130451226) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole.

Molecular Properties

Compound Name1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
PubChem CID130451226
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole
SMILESBrc1cc(N2CCCC2)ccc1On1nnc2ccccc21
InChIInChI=1S/C16H15BrN4O/c17-13-11-12(20-9-3-4-10-20)7-8-16(13)22-21-15-6-2-1-5-14(15)18-19-21/h1-2,5-8,11H,3-4,9-10H2
InChIKeyYFRHQYAZSMICOE-UHFFFAOYSA-N
XLogP3.64
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole?
The IUPAC name of 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole (CID 130451226) is 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole.
What is the SMILES notation for 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole?
The canonical SMILES for 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole is Brc1cc(N2CCCC2)ccc1On1nnc2ccccc21.
What is the InChIKey of 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole?
The InChIKey is YFRHQYAZSMICOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c17-13-11-12(20-9-3-4-10-20)7-8-16(13)22-21-15-6-2-1-5-14(15)18-19-21/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole?
1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole has a molecular weight of 359.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-pyrrolidin-1-ylphenoxy)benzotriazole is sourced from PubChem (CID 130451226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).