N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C15H14BrFN4 — CID 17458599

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1nnc2ccccn12
InChIInChI=1S/C15H14BrFN4/c16-12-5-4-11(13(17)9-12)10-18-7-6-15-20-19-14-3-1-2-8-21(14)15/h1-5,8-9,18H,6-7,10H2
InChIKeyOYIUQKPQXJOFKZ-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.96
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 17458599) has the molecular formula C15H14BrFN4 and a molecular weight of 349.21 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID17458599
Molecular FormulaC15H14BrFN4
Molecular Weight349.21 g/mol
Exact Mass348.04
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESFc1cc(Br)ccc1CNCCc1nnc2ccccn12
InChIInChI=1S/C15H14BrFN4/c16-12-5-4-11(13(17)9-12)10-18-7-6-15-20-19-14-3-1-2-8-21(14)15/h1-5,8-9,18H,6-7,10H2
InChIKeyOYIUQKPQXJOFKZ-UHFFFAOYSA-N
XLogP2.96
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 17458599) is N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is Fc1cc(Br)ccc1CNCCc1nnc2ccccn12.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is OYIUQKPQXJOFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4/c16-12-5-4-11(13(17)9-12)10-18-7-6-15-20-19-14-3-1-2-8-21(14)15/h1-5,8-9,18H,6-7,10H2.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 349.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 17458599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).