5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine

C15H14BrFN6O — CID 58016978

IUPAC5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine
SMILESFc1ccc(Br)c(OC2CCN(c3ncc4n[nH]nc4n3)CC2)c1
InChIInChI=1S/C15H14BrFN6O/c16-11-2-1-9(17)7-13(11)24-10-3-5-23(6-4-10)15-18-8-12-14(19-15)21-22-20-12/h1-2,7-8,10H,3-6H2,(H,18,19,20,21,22)
InChIKeyWBTZASPVOKGBNU-UHFFFAOYSA-N
MW393.22 g/mol
LogP2.70
Rot. Bonds3

About 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine

5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine (PubChem CID 58016978) has the molecular formula C15H14BrFN6O and a molecular weight of 393.22 g/mol. Its IUPAC name is 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine
PubChem CID58016978
Molecular FormulaC15H14BrFN6O
Molecular Weight393.22 g/mol
Exact Mass392.04
IUPAC Name5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine
SMILESFc1ccc(Br)c(OC2CCN(c3ncc4n[nH]nc4n3)CC2)c1
InChIInChI=1S/C15H14BrFN6O/c16-11-2-1-9(17)7-13(11)24-10-3-5-23(6-4-10)15-18-8-12-14(19-15)21-22-20-12/h1-2,7-8,10H,3-6H2,(H,18,19,20,21,22)
InChIKeyWBTZASPVOKGBNU-UHFFFAOYSA-N
XLogP2.70
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine (CID 58016978) is 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine is Fc1ccc(Br)c(OC2CCN(c3ncc4n[nH]nc4n3)CC2)c1.
What is the InChIKey of 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine?
The InChIKey is WBTZASPVOKGBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O/c16-11-2-1-9(17)7-13(11)24-10-3-5-23(6-4-10)15-18-8-12-14(19-15)21-22-20-12/h1-2,7-8,10H,3-6H2,(H,18,19,20,21,22).
What are the key properties of 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine?
5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine has a molecular weight of 393.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-2H-triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 58016978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).