N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C17H19FN4O — CID 75422444

IUPACN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCC(NCc1cc2cc(F)ccc2o1)c1nnc2n1CCCC2
InChIInChI=1S/C17H19FN4O/c1-11(17-21-20-16-4-2-3-7-22(16)17)19-10-14-9-12-8-13(18)5-6-15(12)23-14/h5-6,8-9,11,19H,2-4,7,10H2,1H3
InChIKeyAHPLGLXKQKIIIO-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.35
Rot. Bonds4

About N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 75422444) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID75422444
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC NameN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCC(NCc1cc2cc(F)ccc2o1)c1nnc2n1CCCC2
InChIInChI=1S/C17H19FN4O/c1-11(17-21-20-16-4-2-3-7-22(16)17)19-10-14-9-12-8-13(18)5-6-15(12)23-14/h5-6,8-9,11,19H,2-4,7,10H2,1H3
InChIKeyAHPLGLXKQKIIIO-UHFFFAOYSA-N
XLogP3.35
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 75422444) is N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is CC(NCc1cc2cc(F)ccc2o1)c1nnc2n1CCCC2.
What is the InChIKey of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is AHPLGLXKQKIIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-11(17-21-20-16-4-2-3-7-22(16)17)19-10-14-9-12-8-13(18)5-6-15(12)23-14/h5-6,8-9,11,19H,2-4,7,10H2,1H3.
What are the key properties of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 314.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 75422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).