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

C16H16F2N4O — CID 53498941

IUPAC1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
SMILESOC(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
InChIKeyLKYWBEDYXYBIIJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.87
Rot. Bonds6

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

1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol (PubChem CID 53498941) has the molecular formula C16H16F2N4O and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
PubChem CID53498941
Molecular FormulaC16H16F2N4O
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol
SMILESOC(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
InChIKeyLKYWBEDYXYBIIJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol (CID 53498941) is 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol is OC(CNCCc1nnc2ccccn12)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
The InChIKey is LKYWBEDYXYBIIJ-UHFFFAOYSA-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.
What are the key properties of 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol?
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 1-(3,4-difluorophenyl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethanol is sourced from PubChem (CID 53498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).