N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C15H13BrFN5O — CID 47064150

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cc1nc2ncccn2n1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFN5O/c16-11-8-10(2-3-12(11)17)4-6-18-14(23)9-13-20-15-19-5-1-7-22(15)21-13/h1-3,5,7-8H,4,6,9H2,(H,18,23)
InChIKeyIRALYJDDWACGKO-UHFFFAOYSA-N
MW378.21 g/mol
LogP1.93
Rot. Bonds5

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 47064150) has the molecular formula C15H13BrFN5O and a molecular weight of 378.21 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID47064150
Molecular FormulaC15H13BrFN5O
Molecular Weight378.21 g/mol
Exact Mass377.03
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cc1nc2ncccn2n1)NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C15H13BrFN5O/c16-11-8-10(2-3-12(11)17)4-6-18-14(23)9-13-20-15-19-5-1-7-22(15)21-13/h1-3,5,7-8H,4,6,9H2,(H,18,23)
InChIKeyIRALYJDDWACGKO-UHFFFAOYSA-N
XLogP1.93
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 47064150) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is O=C(Cc1nc2ncccn2n1)NCCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is IRALYJDDWACGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN5O/c16-11-8-10(2-3-12(11)17)4-6-18-14(23)9-13-20-15-19-5-1-7-22(15)21-13/h1-3,5,7-8H,4,6,9H2,(H,18,23).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 378.21 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 47064150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).