(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol

C16H16F2N4O — CID 94182394

IUPAC(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
SMILESO[C@H](CNCCc1nnc2ccccn12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N4O/c17-12-5-4-11(9-13(12)18)14(23)10-19-7-6-16-21-20-15-3-1-2-8-22(15)16/h1-5,8-9,14,19,23H,6-7,10H2/t14-/m1/s1
InChIKeyLKYWBEDYXYBIIJ-CQSZACIVSA-N
MW318.33 g/mol
LogP1.87
Rot. Bonds6

About (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol

(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol (PubChem CID 94182394) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
PubChem CID94182394
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
SMILESO[C@H](CNCCc1nnc2ccccn12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N4O/c17-12-5-4-11(9-13(12)18)14(23)10-19-7-6-16-21-20-15-3-1-2-8-22(15)16/h1-5,8-9,14,19,23H,6-7,10H2/t14-/m1/s1
InChIKeyLKYWBEDYXYBIIJ-CQSZACIVSA-N
XLogP1.87
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethanol
CID 47052997
(2R)-1-(3-methylphenoxy)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]propan-2-ol
CID 94182902
N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656331
2-fluoro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021173
1-(4-iodophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43768195
2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanol
CID 21265826
1-(3,4-difluorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115589638
N-[(4-bromophenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 27657524
N-[(3-methylphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656281
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
(3S)-3-(4-chlorophenyl)-4-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 97266249
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]benzoic acid
CID 91947510

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol (CID 94182394) is (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol is O[C@H](CNCCc1nnc2ccccn12)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The InChIKey is LKYWBEDYXYBIIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16F2N4O/c17-12-5-4-11(9-13(12)18)14(23)10-19-7-6-16-21-20-15-3-1-2-8-22(15)16/h1-5,8-9,14,19,23H,6-7,10H2/t14-/m1/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
(1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol has a molecular weight of 318.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol is sourced from PubChem (CID 94182394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).