2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H16F2N4O — CID 107522560

IUPAC2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNC(Cn1nc2n(c1=O)CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N4O/c15-10-5-4-9(7-11(10)16)12(17)8-20-14(21)19-6-2-1-3-13(19)18-20/h4-5,7,12H,1-3,6,8,17H2
InChIKeyGCLXTVPODXOFOU-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.36
Rot. Bonds3

About 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 107522560) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID107522560
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNC(Cn1nc2n(c1=O)CCCC2)c1ccc(F)c(F)c1
InChIInChI=1S/C14H16F2N4O/c15-10-5-4-9(7-11(10)16)12(17)8-20-14(21)19-6-2-1-3-13(19)18-20/h4-5,7,12H,1-3,6,8,17H2
InChIKeyGCLXTVPODXOFOU-UHFFFAOYSA-N
XLogP1.36
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 107522560) is 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is NC(Cn1nc2n(c1=O)CCCC2)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GCLXTVPODXOFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O/c15-10-5-4-9(7-11(10)16)12(17)8-20-14(21)19-6-2-1-3-13(19)18-20/h4-5,7,12H,1-3,6,8,17H2.
What are the key properties of 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 294.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(3,4-difluorophenyl)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 107522560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).