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

C15H14BrFN4 — CID 27657708

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESFc1ccc(CNCCc2nnc3ccccn23)cc1Br
InChIInChI=1S/C15H14BrFN4/c16-12-9-11(4-5-13(12)17)10-18-7-6-15-20-19-14-3-1-2-8-21(14)15/h1-5,8-9,18H,6-7,10H2
InChIKeyVGSMGDKLYXWZEC-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.96
Rot. Bonds5

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

N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 27657708) has the molecular formula C15H14BrFN4 and a molecular weight of 349.21 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID27657708
Molecular FormulaC15H14BrFN4
Molecular Weight349.21 g/mol
Exact Mass348.04
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESFc1ccc(CNCCc2nnc3ccccn23)cc1Br
InChIInChI=1S/C15H14BrFN4/c16-12-9-11(4-5-13(12)17)10-18-7-6-15-20-19-14-3-1-2-8-21(14)15/h1-5,8-9,18H,6-7,10H2
InChIKeyVGSMGDKLYXWZEC-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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Related Compounds

5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143
6-Bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
CID 1117930
AhR agonist 2
CID 163196386
6-Bromo-2-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 168290165
3-Bromo-7-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 3638695
3-(3-Bromophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 675416
N-(3-pyridinylmethyl)-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 1484500
3-[[3-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl-dipropyl-amine
CID 9550643
3-(4-Fluorophenyl)[1,2,4]triazolo[4,3-a]pyridine
CID 726694
3-bromo-N5-methyl-N7-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067220
N-benzyl-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444384
2-(4-Bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
CID 82567322

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 27657708) is N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is Fc1ccc(CNCCc2nnc3ccccn23)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is VGSMGDKLYXWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4/c16-12-9-11(4-5-13(12)17)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-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 27657708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).