(1S)-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 97217146

IUPAC(1S)-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
SMILESC[C@H](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/t11-/m0/s1
InChIKeyAHPLGLXKQKIIIO-NSHDSACASA-N
MW314.36 g/mol
LogP3.35
Rot. Bonds4

About (1S)-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

(1S)-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 97217146) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (1S)-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 Name(1S)-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 CID97217146
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(1S)-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
SMILESC[C@H](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/t11-/m0/s1
InChIKeyAHPLGLXKQKIIIO-NSHDSACASA-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 (1S)-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

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Related Compounds

N-[(5-fluoro-1-benzofuran-2-yl)methyl]propan-2-amine
CID 65438994
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
CID 43791525
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
N-[(4-bromothiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75422445
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
N-[(2,6-difluorophenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 43748063
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746961

Frequently Asked Questions

What is the IUPAC name of (1S)-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 (1S)-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 97217146) is (1S)-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 (1S)-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 (1S)-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 C[C@H](NCc1cc2cc(F)ccc2o1)c1nnc2n1CCCC2.
What is the InChIKey of (1S)-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-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of (1S)-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?
(1S)-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 (1S)-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 97217146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).