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

C11H18N4O — CID 102819756

IUPAC2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C[C@@H]2CCCN2)nc2n1CCCC2
InChIInChI=1S/C11H18N4O/c16-11-14-7-2-1-5-10(14)13-15(11)8-9-4-3-6-12-9/h9,12H,1-8H2/t9-/m0/s1
InChIKeyCNSJQPPTZYWIMQ-VIFPVBQESA-N
MW222.29 g/mol
LogP0.13
Rot. Bonds2

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

2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 102819756) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID102819756
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(C[C@@H]2CCCN2)nc2n1CCCC2
InChIInChI=1S/C11H18N4O/c16-11-14-7-2-1-5-10(14)13-15(11)8-9-4-3-6-12-9/h9,12H,1-8H2/t9-/m0/s1
InChIKeyCNSJQPPTZYWIMQ-VIFPVBQESA-N
XLogP0.13
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
2-(5-hydroxypentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937871
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134802162
5-pyrrolidin-1-yl-2-(pyrrolidin-2-ylmethyl)pyridazin-3-one
CID 114395863
2-[2-[(2-methylcyclohexyl)amino]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936494
2-[2-oxo-2-(oxolan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 113448922
1-(pyrrolidin-2-ylmethyl)pyrazolidin-3-one
CID 105434202
(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
CID 62938026
2-[2-(propylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935951
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
1-(pyrrolidin-2-ylmethyl)azepan-4-one
CID 115020782
2-(3-oxo-3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 116691903

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 102819756) is 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(C[C@@H]2CCCN2)nc2n1CCCC2.
What is the InChIKey of 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CNSJQPPTZYWIMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O/c16-11-14-7-2-1-5-10(14)13-15(11)8-9-4-3-6-12-9/h9,12H,1-8H2/t9-/m0/s1.
What are the key properties of 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 102819756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).