2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C15H20ClF3N6O2 — CID 120812006

IUPAC2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H19F3N6O2.ClH/c16-15(17,18)11(22-7-4-19-5-8-22)9-20-13(25)10-24-14(26)23-6-2-1-3-12(23)21-24;/h1-3,6,11,19H,4-5,7-10H2,(H,20,25);1H
InChIKeyFGPKRCRONAOAGA-UHFFFAOYSA-N
MW408.81 g/mol
LogP-0.13
Rot. Bonds5

About 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120812006) has the molecular formula C15H20ClF3N6O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120812006
Molecular FormulaC15H20ClF3N6O2
Molecular Weight408.81 g/mol
Exact Mass408.13
IUPAC Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C15H19F3N6O2.ClH/c16-15(17,18)11(22-7-4-19-5-8-22)9-20-13(25)10-24-14(26)23-6-2-1-3-12(23)21-24;/h1-3,6,11,19H,4-5,7-10H2,(H,20,25);1H
InChIKeyFGPKRCRONAOAGA-UHFFFAOYSA-N
XLogP-0.13
TPSA83.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120812006) is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.O=C(Cn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is FGPKRCRONAOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O2.ClH/c16-15(17,18)11(22-7-4-19-5-8-22)9-20-13(25)10-24-14(26)23-6-2-1-3-12(23)21-24;/h1-3,6,11,19H,4-5,7-10H2,(H,20,25);1H.
What are the key properties of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 408.81 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120812006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).