(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C14H16N4O2 — CID 164697884

IUPAC(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(CO)n2[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O2/c1-17-8-12-15-16-13(9-19)18(12)11(14(17)20)7-10-5-3-2-4-6-10/h2-6,11,19H,7-9H2,1H3/t11-/m1/s1
InChIKeyLQPXIOAWPDWOGM-LLVKDONJSA-N
MW272.31 g/mol
LogP0.53
Rot. Bonds3

About (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 164697884) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID164697884
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCN1Cc2nnc(CO)n2[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N4O2/c1-17-8-12-15-16-13(9-19)18(12)11(14(17)20)7-10-5-3-2-4-6-10/h2-6,11,19H,7-9H2,1H3/t11-/m1/s1
InChIKeyLQPXIOAWPDWOGM-LLVKDONJSA-N
XLogP0.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 164697884) is (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CN1Cc2nnc(CO)n2[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is LQPXIOAWPDWOGM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-8-12-15-16-13(9-19)18(12)11(14(17)20)7-10-5-3-2-4-6-10/h2-6,11,19H,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 272.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-3-(hydroxymethyl)-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 164697884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).