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

C9H13F3N4O — CID 55157264

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCC(n1nc2n(c1=O)CCCC2)C(F)(F)F
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)6(5-13)16-8(17)15-4-2-1-3-7(15)14-16/h6H,1-5,13H2
InChIKeyUEXNCPIHPAIXPH-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.44
Rot. Bonds2

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

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55157264) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55157264
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCC(n1nc2n(c1=O)CCCC2)C(F)(F)F
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)6(5-13)16-8(17)15-4-2-1-3-7(15)14-16/h6H,1-5,13H2
InChIKeyUEXNCPIHPAIXPH-UHFFFAOYSA-N
XLogP0.44
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55157264) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCC(n1nc2n(c1=O)CCCC2)C(F)(F)F.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UEXNCPIHPAIXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)6(5-13)16-8(17)15-4-2-1-3-7(15)14-16/h6H,1-5,13H2.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 250.22 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55157264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).