2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H16N4O3 — CID 79411350

IUPAC2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2C[C@@H](O)[C@@H](O)C2)nc2ccccn12
InChIInChI=1S/C12H16N4O3/c17-9-7-14(8-10(9)18)5-6-16-12(19)15-4-2-1-3-11(15)13-16/h1-4,9-10,17-18H,5-8H2/t9-,10+
InChIKeyCYOVVDHTPDNXSZ-AOOOYVTPSA-N
MW264.28 g/mol
LogP-1.47
Rot. Bonds3

About 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 79411350) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID79411350
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2C[C@@H](O)[C@@H](O)C2)nc2ccccn12
InChIInChI=1S/C12H16N4O3/c17-9-7-14(8-10(9)18)5-6-16-12(19)15-4-2-1-3-11(15)13-16/h1-4,9-10,17-18H,5-8H2/t9-,10+
InChIKeyCYOVVDHTPDNXSZ-AOOOYVTPSA-N
XLogP-1.47
TPSA83.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxypropyl)-N-methyl-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 55060526
2-[2-(4-Hydroxypiperidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60745207
2-[2-(3-Hydroxypiperidin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60746106
2-[2-[2-Hydroxyethyl(propyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60774935
2-(2-Hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60887002
2-[2-[Cyclopentyl(2-hydroxyethyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60912440
2-[2-[2-Hydroxyethyl(methyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60967474
2-[2-[Butyl(2-hydroxyethyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60967619
N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 61582839
2-[2-[(2-Hydroxy-3-methoxypropyl)-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62014980
2-[2-[2-(Hydroxymethyl)pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62016701
2-[2-[Bis(2-hydroxyethyl)amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62022291

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 79411350) is 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCN2C[C@@H](O)[C@@H](O)C2)nc2ccccn12.
What is the InChIKey of 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CYOVVDHTPDNXSZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-9-7-14(8-10(9)18)5-6-16-12(19)15-4-2-1-3-11(15)13-16/h1-4,9-10,17-18H,5-8H2/t9-,10+.
What are the key properties of 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 264.28 g/mol, XLogP of -1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 79411350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).