(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one

C11H18N4O2 — CID 146245113

IUPAC(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one
SMILESCC(O)[C@H](C)CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C11H18N4O2/c1-8(9(2)16)5-11(17)14-3-4-15-7-12-13-10(15)6-14/h7-9,16H,3-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyYFCSVTQFJPDOQX-VEDVMXKPSA-N
MW238.29 g/mol
LogP0.03
Rot. Bonds3

About (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one

(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one (PubChem CID 146245113) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one.

Molecular Properties

Compound Name(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one
PubChem CID146245113
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one
SMILESCC(O)[C@H](C)CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C11H18N4O2/c1-8(9(2)16)5-11(17)14-3-4-15-7-12-13-10(15)6-14/h7-9,16H,3-6H2,1-2H3/t8-,9?/m1/s1
InChIKeyYFCSVTQFJPDOQX-VEDVMXKPSA-N
XLogP0.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-one
CID 79191472
(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide
CID 90230569
(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methylhexanamide
CID 118882579
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 64575203
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-diethyl-4-oxobutanoic acid
CID 64576166
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methyl-5-oxopentanoic acid
CID 64576359
5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-2-ol
CID 64578832
2-hydroxy-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,4-dimethylpentanamide
CID 70760452
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxybutan-1-one
CID 79193145
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxypentan-1-one
CID 79193296
4-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 79193544
4-Hydroxy-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 79203756

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one?
The IUPAC name of (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one (CID 146245113) is (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one.
What is the SMILES notation for (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one?
The canonical SMILES for (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one is CC(O)[C@H](C)CC(=O)N1CCn2cnnc2C1.
What is the InChIKey of (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one?
The InChIKey is YFCSVTQFJPDOQX-VEDVMXKPSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8(9(2)16)5-11(17)14-3-4-15-7-12-13-10(15)6-14/h7-9,16H,3-6H2,1-2H3/t8-,9?/m1/s1.
What are the key properties of (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one?
(3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one has a molecular weight of 238.29 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-hydroxy-3-methylpentan-1-one is sourced from PubChem (CID 146245113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).