(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C14H22N4O2 — CID 163310772

IUPAC(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCCN1Cc2nnc(C3CCOCC3)n2[C@@H](C)C1=O
InChIInChI=1S/C14H22N4O2/c1-3-6-17-9-12-15-16-13(11-4-7-20-8-5-11)18(12)10(2)14(17)19/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyHXAGBSJEVGJUHK-JTQLQIEISA-N
MW278.36 g/mol
LogP1.49
Rot. Bonds3

About (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163310772) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163310772
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCCN1Cc2nnc(C3CCOCC3)n2[C@@H](C)C1=O
InChIInChI=1S/C14H22N4O2/c1-3-6-17-9-12-15-16-13(11-4-7-20-8-5-11)18(12)10(2)14(17)19/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyHXAGBSJEVGJUHK-JTQLQIEISA-N
XLogP1.49
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163310772) is (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCCN1Cc2nnc(C3CCOCC3)n2[C@@H](C)C1=O.
What is the InChIKey of (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is HXAGBSJEVGJUHK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-6-17-9-12-15-16-13(11-4-7-20-8-5-11)18(12)10(2)14(17)19/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 278.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-(oxan-4-yl)-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163310772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).