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

C12H19N5O3 — CID 90230569

IUPAC(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide
SMILESC[C@H](CC(=O)N1CCn2cnnc2C1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H19N5O3/c1-8(9(18)5-10(13)19)4-12(20)16-2-3-17-7-14-15-11(17)6-16/h7-9,18H,2-6H2,1H3,(H2,13,19)/t8-,9+/m1/s1
InChIKeyFRTSMDWAJJGSLT-BDAKNGLRSA-N
MW281.32 g/mol
LogP-1.12
Rot. Bonds5

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

(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide (PubChem CID 90230569) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide.

Molecular Properties

Compound Name(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide
PubChem CID90230569
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide
SMILESC[C@H](CC(=O)N1CCn2cnnc2C1)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H19N5O3/c1-8(9(18)5-10(13)19)4-12(20)16-2-3-17-7-14-15-11(17)6-16/h7-9,18H,2-6H2,1H3,(H2,13,19)/t8-,9+/m1/s1
InChIKeyFRTSMDWAJJGSLT-BDAKNGLRSA-N
XLogP-1.12
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide?
The IUPAC name of (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) is (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide.
What is the SMILES notation for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide?
The canonical SMILES for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide is C[C@H](CC(=O)N1CCn2cnnc2C1)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide?
The InChIKey is FRTSMDWAJJGSLT-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(9(18)5-10(13)19)4-12(20)16-2-3-17-7-14-15-11(17)6-16/h7-9,18H,2-6H2,1H3,(H2,13,19)/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide?
(3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide has a molecular weight of 281.32 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-hydroxy-4-methyl-6-oxohexanamide is sourced from PubChem (CID 90230569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).