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

C16H22ClF3N6O2 — CID 120812836

IUPAC3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F3N6O2.ClH/c17-16(18,19)12(23-9-5-20-6-10-23)11-21-14(26)4-8-25-15(27)24-7-2-1-3-13(24)22-25;/h1-3,7,12,20H,4-6,8-11H2,(H,21,26);1H
InChIKeyMZVQYSCFZBIPGZ-UHFFFAOYSA-N
MW422.84 g/mol
LogP0.26
Rot. Bonds6

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

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 120812836) has the molecular formula C16H22ClF3N6O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID120812836
Molecular FormulaC16H22ClF3N6O2
Molecular Weight422.84 g/mol
Exact Mass422.14
IUPAC Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C16H21F3N6O2.ClH/c17-16(18,19)12(23-9-5-20-6-10-23)11-21-14(26)4-8-25-15(27)24-7-2-1-3-13(24)22-25;/h1-3,7,12,20H,4-6,8-11H2,(H,21,26);1H
InChIKeyMZVQYSCFZBIPGZ-UHFFFAOYSA-N
XLogP0.26
TPSA83.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 120812836) is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCn1nc2ccccn2c1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is MZVQYSCFZBIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2.ClH/c17-16(18,19)12(23-9-5-20-6-10-23)11-21-14(26)4-8-25-15(27)24-7-2-1-3-13(24)22-25;/h1-3,7,12,20H,4-6,8-11H2,(H,21,26);1H.
What are the key properties of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 422.84 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 120812836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).