5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C10H13N5O3 — CID 106672454

IUPAC5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CC(O)C(O)C2)nc2nc[nH]n12
InChIInChI=1S/C10H13N5O3/c16-7-3-14(4-8(7)17)2-6-1-9(18)15-10(13-6)11-5-12-15/h1,5,7-8,16-17H,2-4H2,(H,11,12,13)
InChIKeyBTWSFYNORXJCMC-UHFFFAOYSA-N
MW251.25 g/mol
LogP-2.05
Rot. Bonds2

About 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 106672454) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID106672454
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CC(O)C(O)C2)nc2nc[nH]n12
InChIInChI=1S/C10H13N5O3/c16-7-3-14(4-8(7)17)2-6-1-9(18)15-10(13-6)11-5-12-15/h1,5,7-8,16-17H,2-4H2,(H,11,12,13)
InChIKeyBTWSFYNORXJCMC-UHFFFAOYSA-N
XLogP-2.05
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 113282380
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 79993847
5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 62022341
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154821317
5-(oxan-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 31044109
methyl (2R)-1-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]piperidine-2-carboxylate
CID 115537833
5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98289924
5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 42956025
(5S)-7-(cyclobutylmethyl)-2-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 98264452
5-[[(5S)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 126429740
5-chloro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 13465971
5-[[ethyl(piperidin-4-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 60807302

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 106672454) is 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CC(O)C(O)C2)nc2nc[nH]n12.
What is the InChIKey of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BTWSFYNORXJCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c16-7-3-14(4-8(7)17)2-6-1-9(18)15-10(13-6)11-5-12-15/h1,5,7-8,16-17H,2-4H2,(H,11,12,13).
What are the key properties of 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 251.25 g/mol, XLogP of -2.05, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 106672454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).